aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;4-bromo-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-chloro-2-methylaniline;N,N-dimethylaniline;N,N-dimethylnaphthalen-1-amine;4-methoxyaniline;4-methoxy-N-methylaniline;N,N,2,4,6-pentamethylaniline;N,N,3-trimethylaniline;N,N,4-trimethylaniline

C109H146BrClN12O2 — CID 160548161

IUPACaniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;4-bromo-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-chloro-2-methylaniline;N,N-dimethylaniline;N,N-dimethylnaphthalen-1-amine;4-methoxyaniline;4-methoxy-N-methylaniline;N,N,2,4,6-pentamethylaniline;N,N,3-trimethylaniline;N,N,4-trimethylaniline
SMILESCN(C)c1ccc(Br)cc1.CN(C)c1ccc(C(C)(C)C)cc1.CN(C)c1cccc2ccccc12.CN(C)c1ccccc1.CNc1ccc(OC)cc1.COc1ccc(N)cc1.Cc1cc(C)c(N(C)C)c(C)c1.Cc1cc(Cl)ccc1N.Cc1ccc(N(C)C)cc1.Cc1cccc(N(C)C)c1.Nc1ccccc1.c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C12H15N.C12H13N.C12H19N.C11H17N.2C9H13N.C8H10BrN.C8H11NO.C8H11N.C7H8ClN.C7H9NO.C6H7N/c1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13;1-13(2)12-9-5-7-10-6-3-4-8-11(10)12;1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-8-6-9(2)11(12(4)5)10(3)7-8;1-8-4-6-9(7-5-8)10(2)3;1-8-5-4-6-9(7-8)10(2)3;1-10(2)8-5-3-7(9)4-6-8;1-9-7-3-5-8(10-2)6-4-7;1-9(2)8-6-4-3-5-7-8;1-5-4-6(8)2-3-7(5)9;1-9-7-4-2-6(8)3-5-7;7-6-4-2-1-3-5-6/h1,4-5H,2-3,6-9H2;3-9H,1-2H3;6-9H,1-5H3;6-7H,1-5H3;2*4-7H,1-3H3;3-6H,1-2H3;3-6,9H,1-2H3;3-7H,1-2H3;2-4H,9H2,1H3;2-5H,8H2,1H3;1-5H,7H2
InChIKeyQXRYDMLYILIMHB-UHFFFAOYSA-N
MW1771.81 g/mol
LogP25.92
Rot. Bonds10

About aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;4-bromo-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-chloro-2-methylaniline;N,N-dimethylaniline;N,N-dimethylnaphthalen-1-amine;4-methoxyaniline;4-methoxy-N-methylaniline;N,N,2,4,6-pentamethylaniline;N,N,3-trimethylaniline;N,N,4-trimethylaniline

aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;4-bromo-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-chloro-2-methylaniline;N,N-dimethylaniline;N,N-dimethylnaphthalen-1-amine;4-methoxyaniline;4-methoxy-N-methylaniline;N,N,2,4,6-pentamethylaniline;N,N,3-trimethylaniline;N,N,4-trimethylaniline (PubChem CID 160548161) has the molecular formula C109H146BrClN12O2 and a molecular weight of 1771.81 g/mol. Its IUPAC name is aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;4-bromo-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-chloro-2-methylaniline;N,N-dimethylaniline;N,N-dimethylnaphthalen-1-amine;4-methoxyaniline;4-methoxy-N-methylaniline;N,N,2,4,6-pentamethylaniline;N,N,3-trimethylaniline;N,N,4-trimethylaniline.

Molecular Properties

Compound Nameaniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;4-bromo-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-chloro-2-methylaniline;N,N-dimethylaniline;N,N-dimethylnaphthalen-1-amine;4-methoxyaniline;4-methoxy-N-methylaniline;N,N,2,4,6-pentamethylaniline;N,N,3-trimethylaniline;N,N,4-trimethylaniline
PubChem CID160548161
Molecular FormulaC109H146BrClN12O2
Molecular Weight1771.81 g/mol
Exact Mass1769.06
IUPAC Nameaniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;4-bromo-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-chloro-2-methylaniline;N,N-dimethylaniline;N,N-dimethylnaphthalen-1-amine;4-methoxyaniline;4-methoxy-N-methylaniline;N,N,2,4,6-pentamethylaniline;N,N,3-trimethylaniline;N,N,4-trimethylaniline
SMILESCN(C)c1ccc(Br)cc1.CN(C)c1ccc(C(C)(C)C)cc1.CN(C)c1cccc2ccccc12.CN(C)c1ccccc1.CNc1ccc(OC)cc1.COc1ccc(N)cc1.Cc1cc(C)c(N(C)C)c(C)c1.Cc1cc(Cl)ccc1N.Cc1ccc(N(C)C)cc1.Cc1cccc(N(C)C)c1.Nc1ccccc1.c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C12H15N.C12H13N.C12H19N.C11H17N.2C9H13N.C8H10BrN.C8H11NO.C8H11N.C7H8ClN.C7H9NO.C6H7N/c1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13;1-13(2)12-9-5-7-10-6-3-4-8-11(10)12;1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-8-6-9(2)11(12(4)5)10(3)7-8;1-8-4-6-9(7-5-8)10(2)3;1-8-5-4-6-9(7-8)10(2)3;1-10(2)8-5-3-7(9)4-6-8;1-9-7-3-5-8(10-2)6-4-7;1-9(2)8-6-4-3-5-7-8;1-5-4-6(8)2-3-7(5)9;1-9-7-4-2-6(8)3-5-7;7-6-4-2-1-3-5-6/h1,4-5H,2-3,6-9H2;3-9H,1-2H3;6-9H,1-5H3;6-7H,1-5H3;2*4-7H,1-3H3;3-6H,1-2H3;3-6,9H,1-2H3;3-7H,1-2H3;2-4H,9H2,1H3;2-5H,8H2,1H3;1-5H,7H2
InChIKeyQXRYDMLYILIMHB-UHFFFAOYSA-N
XLogP25.92
TPSA134.47 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001771.81
LogP ≤ 525.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;4-bromo-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-chloro-2-methylaniline;N,N-dimethylaniline;N,N-dimethylnaphthalen-1-amine;4-methoxyaniline;4-methoxy-N-methylaniline;N,N,2,4,6-pentamethylaniline;N,N,3-trimethylaniline;N,N,4-trimethylaniline with MolForge

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Related Compounds

N-[4-[4-(N,3-dimethylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-[4-[4-(N,4-dimethylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;N-[4-[4-(4-methoxy-N-methylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 160664392
1-bromo-4-methylbenzene;1-chloro-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;methoxyethane;1-methoxy-4-methylbenzene;1-methylnaphthalene;toluene;1,4-xylene
CID 159755726
1-N-methyl-1-N-(3-methylphenyl)-4-N-naphthalen-1-yl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 59431746
N,N-bis(3-methylphenyl)-1-naphthalen-2-ylnaphthalen-2-amine;N,N-bis(4-methylphenyl)-1-naphthalen-2-ylnaphthalen-2-amine;N-(4-methoxyphenyl)-N-(4-methylphenyl)-1-naphthalen-2-ylnaphthalen-2-amine;N-(4-methoxyphenyl)-1-naphthalen-2-yl-N-phenylnaphthalen-2-amine;N-(4-methylphenyl)-1-naphthalen-2-yl-N-phenylnaphthalen-2-amine
CID 165046285
4-N,4-N-bis(3,5-dimethylphenyl)-1-N-[4-[4-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-N-naphthalen-1-ylanilino]phenyl]phenyl]-1-N-naphthalen-1-ylbenzene-1,4-diamine;1-N-(2-methoxyphenyl)-4-N-[4-[4-[4-(N-(2-methoxyphenyl)anilino)-N-naphthalen-1-ylanilino]phenyl]phenyl]-4-N-naphthalen-1-yl-1-N-phenylbenzene-1,4-diamine;1-N-[4-[4-(4-methyl-N-[4-(N-naphthalen-1-ylanilino)phenyl]anilino)phenyl]phenyl]-1-N-(4-methylphenyl)-4-N-naphthalen-1-yl-4-N-phenylbenzene-1,4-diamine;1-N-(3-methylphenyl)-1-N-[4-[4-[N-(3-methylphenyl)-4-(N-naphthalen-1-ylanilino)anilino]phenyl]phenyl]-4-N-naphthalen-1-yl-4-N-phenylbenzene-1,4-diamine
CID 160896783
N-(4-methoxyphenyl)-N,3-dimethylaniline
CID 58090553
8,8-bis(4-tert-butylphenyl)-4,12-dichloro-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4,12-dichloro-8,8-bis(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-[4,12-dichloro-8-[4-(dimethylamino)phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]-N,N-dimethylaniline;4,12-dichloro-8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4,12-dichloro-8-(4-methoxyphenyl)-8-(4-methylphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 158733410
1-bromo-3-methylbenzene;1-chloro-2,4-dimethylbenzene;2-chloro-1-fluoro-4-methylbenzene;1-chloro-3-methylbenzene;1,3-dichloro-5-methylbenzene;1,3-dimethoxy-5-methylbenzene;1-ethoxy-3-methylbenzene;1-ethyl-3-methylbenzene;bis(1-fluoro-2,4-dimethylbenzene);1-methoxy-3-methylbenzene;5-methyl-2,3-dihydro-1H-indene;1-methyl-3-methylsulfanylbenzene;1-methyl-3-(trifluoromethyl)benzene;N,N,3-trimethylaniline;1,2,4-trimethylbenzene;1,3,5-trimethylbenzene;1,3-xylene
CID 160903231
1-N-[4-[4-[N-(6-methoxynaphthalen-2-yl)-4-(N-naphthalen-1-ylanilino)anilino]phenyl]phenyl]-1-N-(6-methylnaphthalen-2-yl)-4-N-naphthalen-1-yl-4-N-phenylbenzene-1,4-diamine
CID 122533758
4-tert-butyl-2-chloro-1-methylbenzene;1-tert-butyl-3,5-dimethylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;bis(4-tert-butyl-2-fluoro-1-methylbenzene);1-tert-butyl-3-methoxy-5-methylbenzene;1-tert-butyl-2-methylbenzene;1-tert-butyl-3-methylbenzene;1-tert-butyl-4-methylbenzene
CID 158365886
1-N-[2-(4-methoxyphenyl)propan-2-yl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 82538265
2-tert-butyl-6-N,12-N-diphenyl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;2-tert-butyl-6-N,12-N-diphenyl-6-N,12-N-bis(5,6,7,8-tetrahydronaphthalen-2-yl)chrysene-6,12-diamine;2-methyl-6-N,12-N-bis(3-methylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)-2,8-di(propan-2-yl)chrysene-6,12-diamine
CID 158150656

Frequently Asked Questions

What is the IUPAC name of aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;4-bromo-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-chloro-2-methylaniline;N,N-dimethylaniline;N,N-dimethylnaphthalen-1-amine;4-methoxyaniline;4-methoxy-N-methylaniline;N,N,2,4,6-pentamethylaniline;N,N,3-trimethylaniline;N,N,4-trimethylaniline?
The IUPAC name of aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;4-bromo-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-chloro-2-methylaniline;N,N-dimethylaniline;N,N-dimethylnaphthalen-1-amine;4-methoxyaniline;4-methoxy-N-methylaniline;N,N,2,4,6-pentamethylaniline;N,N,3-trimethylaniline;N,N,4-trimethylaniline (CID 160548161) is aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;4-bromo-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-chloro-2-methylaniline;N,N-dimethylaniline;N,N-dimethylnaphthalen-1-amine;4-methoxyaniline;4-methoxy-N-methylaniline;N,N,2,4,6-pentamethylaniline;N,N,3-trimethylaniline;N,N,4-trimethylaniline.
What is the SMILES notation for aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;4-bromo-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-chloro-2-methylaniline;N,N-dimethylaniline;N,N-dimethylnaphthalen-1-amine;4-methoxyaniline;4-methoxy-N-methylaniline;N,N,2,4,6-pentamethylaniline;N,N,3-trimethylaniline;N,N,4-trimethylaniline?
The canonical SMILES for aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;4-bromo-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-chloro-2-methylaniline;N,N-dimethylaniline;N,N-dimethylnaphthalen-1-amine;4-methoxyaniline;4-methoxy-N-methylaniline;N,N,2,4,6-pentamethylaniline;N,N,3-trimethylaniline;N,N,4-trimethylaniline is CN(C)c1ccc(Br)cc1.CN(C)c1ccc(C(C)(C)C)cc1.CN(C)c1cccc2ccccc12.CN(C)c1ccccc1.CNc1ccc(OC)cc1.COc1ccc(N)cc1.Cc1cc(C)c(N(C)C)c(C)c1.Cc1cc(Cl)ccc1N.Cc1ccc(N(C)C)cc1.Cc1cccc(N(C)C)c1.Nc1ccccc1.c1cc2c3c(c1)CCCN3CCC2.
What is the InChIKey of aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;4-bromo-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-chloro-2-methylaniline;N,N-dimethylaniline;N,N-dimethylnaphthalen-1-amine;4-methoxyaniline;4-methoxy-N-methylaniline;N,N,2,4,6-pentamethylaniline;N,N,3-trimethylaniline;N,N,4-trimethylaniline?
The InChIKey is QXRYDMLYILIMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C12H13N.C12H19N.C11H17N.2C9H13N.C8H10BrN.C8H11NO.C8H11N.C7H8ClN.C7H9NO.C6H7N/c1-4-10-6-2-8-13-9-3-7-11(5-1)12(10)13;1-13(2)12-9-5-7-10-6-3-4-8-11(10)12;1-12(2,3)10-6-8-11(9-7-10)13(4)5;1-8-6-9(2)11(12(4)5)10(3)7-8;1-8-4-6-9(7-5-8)10(2)3;1-8-5-4-6-9(7-8)10(2)3;1-10(2)8-5-3-7(9)4-6-8;1-9-7-3-5-8(10-2)6-4-7;1-9(2)8-6-4-3-5-7-8;1-5-4-6(8)2-3-7(5)9;1-9-7-4-2-6(8)3-5-7;7-6-4-2-1-3-5-6/h1,4-5H,2-3,6-9H2;3-9H,1-2H3;6-9H,1-5H3;6-7H,1-5H3;2*4-7H,1-3H3;3-6H,1-2H3;3-6,9H,1-2H3;3-7H,1-2H3;2-4H,9H2,1H3;2-5H,8H2,1H3;1-5H,7H2.
What are the key properties of aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;4-bromo-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-chloro-2-methylaniline;N,N-dimethylaniline;N,N-dimethylnaphthalen-1-amine;4-methoxyaniline;4-methoxy-N-methylaniline;N,N,2,4,6-pentamethylaniline;N,N,3-trimethylaniline;N,N,4-trimethylaniline?
aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;4-bromo-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-chloro-2-methylaniline;N,N-dimethylaniline;N,N-dimethylnaphthalen-1-amine;4-methoxyaniline;4-methoxy-N-methylaniline;N,N,2,4,6-pentamethylaniline;N,N,3-trimethylaniline;N,N,4-trimethylaniline has a molecular weight of 1771.81 g/mol, XLogP of 25.92, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene;4-bromo-N,N-dimethylaniline;4-tert-butyl-N,N-dimethylaniline;4-chloro-2-methylaniline;N,N-dimethylaniline;N,N-dimethylnaphthalen-1-amine;4-methoxyaniline;4-methoxy-N-methylaniline;N,N,2,4,6-pentamethylaniline;N,N,3-trimethylaniline;N,N,4-trimethylaniline is sourced from PubChem (CID 160548161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).