benzene-1,3-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-(dimethylamino)cyclohexyl]carbamate;3-N-(2-chloro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;cyclohexane-1,4-diamine;2,6-dichloro-9-propan-2-ylpurine;2,6-dichloro-7H-purine;4-N,4-N-dimethylcyclohexane-1,4-diamine

C71H113Cl5N24O4 — CID 158001932

IUPACbenzene-1,3-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-(dimethylamino)cyclohexyl]carbamate;3-N-(2-chloro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;cyclohexane-1,4-diamine;2,6-dichloro-9-propan-2-ylpurine;2,6-dichloro-7H-purine;4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCC(C)(C)OC(=O)NC1CCC(N)CC1.CC(C)n1cnc2c(Cl)nc(Cl)nc21.CC(C)n1cnc2c(Nc3cccc(N)c3)nc(Cl)nc21.CN(C)C1CCC(N)CC1.CN(C)C1CCC(NC(=O)OC(C)(C)C)CC1.Clc1nc(Cl)c2[nH]cnc2n1.NC1CCC(N)CC1.Nc1cccc(N)c1
InChIInChI=1S/C14H15ClN6.C13H26N2O2.C11H22N2O2.C8H8Cl2N4.C8H18N2.C6H14N2.C6H8N2.C5H2Cl2N4/c1-8(2)21-7-17-11-12(19-14(15)20-13(11)21)18-10-5-3-4-9(16)6-10;1-13(2,3)17-12(16)14-10-6-8-11(9-7-10)15(4)5;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;1-4(2)14-3-11-5-6(9)12-8(10)13-7(5)14;1-10(2)8-5-3-7(9)4-6-8;7-5-1-2-6(8)4-3-5;7-5-2-1-3-6(8)4-5;6-3-2-4(9-1-8-2)11-5(7)10-3/h3-8H,16H2,1-2H3,(H,18,19,20);10-11H,6-9H2,1-5H3,(H,14,16);8-9H,4-7,12H2,1-3H3,(H,13,14);3-4H,1-2H3;7-8H,3-6,9H2,1-2H3;5-6H,1-4,7-8H2;1-4H,7-8H2;1H,(H,8,9,10,11)
InChIKeyFDVKTKXANFEWBO-UHFFFAOYSA-N
MW1544.11 g/mol
LogP13.81
Rot. Bonds8

About benzene-1,3-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-(dimethylamino)cyclohexyl]carbamate;3-N-(2-chloro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;cyclohexane-1,4-diamine;2,6-dichloro-9-propan-2-ylpurine;2,6-dichloro-7H-purine;4-N,4-N-dimethylcyclohexane-1,4-diamine

benzene-1,3-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-(dimethylamino)cyclohexyl]carbamate;3-N-(2-chloro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;cyclohexane-1,4-diamine;2,6-dichloro-9-propan-2-ylpurine;2,6-dichloro-7H-purine;4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 158001932) has the molecular formula C71H113Cl5N24O4 and a molecular weight of 1544.11 g/mol. Its IUPAC name is benzene-1,3-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-(dimethylamino)cyclohexyl]carbamate;3-N-(2-chloro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;cyclohexane-1,4-diamine;2,6-dichloro-9-propan-2-ylpurine;2,6-dichloro-7H-purine;4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Namebenzene-1,3-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-(dimethylamino)cyclohexyl]carbamate;3-N-(2-chloro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;cyclohexane-1,4-diamine;2,6-dichloro-9-propan-2-ylpurine;2,6-dichloro-7H-purine;4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID158001932
Molecular FormulaC71H113Cl5N24O4
Molecular Weight1544.11 g/mol
Exact Mass1540.78
IUPAC Namebenzene-1,3-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-(dimethylamino)cyclohexyl]carbamate;3-N-(2-chloro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;cyclohexane-1,4-diamine;2,6-dichloro-9-propan-2-ylpurine;2,6-dichloro-7H-purine;4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCC(C)(C)OC(=O)NC1CCC(N)CC1.CC(C)n1cnc2c(Cl)nc(Cl)nc21.CC(C)n1cnc2c(Nc3cccc(N)c3)nc(Cl)nc21.CN(C)C1CCC(N)CC1.CN(C)C1CCC(NC(=O)OC(C)(C)C)CC1.Clc1nc(Cl)c2[nH]cnc2n1.NC1CCC(N)CC1.Nc1cccc(N)c1
InChIInChI=1S/C14H15ClN6.C13H26N2O2.C11H22N2O2.C8H8Cl2N4.C8H18N2.C6H14N2.C6H8N2.C5H2Cl2N4/c1-8(2)21-7-17-11-12(19-14(15)20-13(11)21)18-10-5-3-4-9(16)6-10;1-13(2,3)17-12(16)14-10-6-8-11(9-7-10)15(4)5;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;1-4(2)14-3-11-5-6(9)12-8(10)13-7(5)14;1-10(2)8-5-3-7(9)4-6-8;7-5-1-2-6(8)4-3-5;7-5-2-1-3-6(8)4-5;6-3-2-4(9-1-8-2)11-5(7)10-3/h3-8H,16H2,1-2H3,(H,18,19,20);10-11H,6-9H2,1-5H3,(H,14,16);8-9H,4-7,12H2,1-3H3,(H,13,14);3-4H,1-2H3;7-8H,3-6,9H2,1-2H3;5-6H,1-4,7-8H2;1-4H,7-8H2;1H,(H,8,9,10,11)
InChIKeyFDVKTKXANFEWBO-UHFFFAOYSA-N
XLogP13.81
TPSA418.97 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds8
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001544.11
LogP ≤ 513.81
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze benzene-1,3-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-(dimethylamino)cyclohexyl]carbamate;3-N-(2-chloro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;cyclohexane-1,4-diamine;2,6-dichloro-9-propan-2-ylpurine;2,6-dichloro-7H-purine;4-N,4-N-dimethylcyclohexane-1,4-diamine with MolForge

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Related Compounds

tert-butyl N-[1-[6-anilino-2-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-7H-purin-8-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 58865509
tert-butyl N-[1-(6-anilino-7H-purin-8-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 58865854
1,1-dimethylethyl [1-[6-(1H-benzimidazol-1-yl)-9H-purin-2-yl]-4-piperidinyl]carbamate
CID 86614104
(S)-tert-butyl (1-(9-isopropyl-6-((4-(4-methylpiperazin-1-yl)phenyl)amino)-9H-purin-2-yl)pyrrolidin-3-yl)carbamate
CID 118081947
tert-butyl N-[1-[6-[4-(4-methylpiperazin-1-yl)anilino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]carbamate
CID 123596061
tert-butyl N-[1-[6-(3H-benzimidazol-1-ium-1-yl)-7H-purin-2-yl]piperidin-4-yl]carbamate
CID 123761442
1H-benzimidazole;tert-butyl N-(3-hydroxycyclobutyl)carbamate;3-[5-chloro-4-(2-methylbenzimidazol-1-yl)pyrimidin-2-yl]oxy-N,N-dimethylcyclobutan-1-amine;1-(2,5-dichloropyrimidin-4-yl)benzimidazole;2,4,5-trichloropyrimidine
CID 157433831
2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;tert-butyl 2-amino-6-chloropurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid
CID 157468140
2-N-(2-aminocyclohexyl)-6-N-(3-chlorophenyl)-9-propan-2-ylpurine-2,6-diamine;tert-butyl N-[2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]carbamate
CID 157679452
tert-butyl 1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate;N-(3-chlorophenyl)-1-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide;N-(3-chlorophenyl)-3-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxamide;methane;1-phenyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 157881628
N-[4-(aminomethyl)phenyl]-6-(2-methylbenzimidazol-1-yl)pyrazin-2-amine;tert-butyl N-[(4-aminophenyl)methyl]carbamate;tert-butyl N-[[4-[[6-(2-methylbenzimidazol-1-yl)pyrazin-2-yl]amino]phenyl]methyl]carbamate;1-(6-chloropyrazin-2-yl)-2-methylbenzimidazole
CID 158113292
CID 158192920
CID 158192920

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-(dimethylamino)cyclohexyl]carbamate;3-N-(2-chloro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;cyclohexane-1,4-diamine;2,6-dichloro-9-propan-2-ylpurine;2,6-dichloro-7H-purine;4-N,4-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of benzene-1,3-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-(dimethylamino)cyclohexyl]carbamate;3-N-(2-chloro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;cyclohexane-1,4-diamine;2,6-dichloro-9-propan-2-ylpurine;2,6-dichloro-7H-purine;4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 158001932) is benzene-1,3-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-(dimethylamino)cyclohexyl]carbamate;3-N-(2-chloro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;cyclohexane-1,4-diamine;2,6-dichloro-9-propan-2-ylpurine;2,6-dichloro-7H-purine;4-N,4-N-dimethylcyclohexane-1,4-diamine.
What is the SMILES notation for benzene-1,3-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-(dimethylamino)cyclohexyl]carbamate;3-N-(2-chloro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;cyclohexane-1,4-diamine;2,6-dichloro-9-propan-2-ylpurine;2,6-dichloro-7H-purine;4-N,4-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for benzene-1,3-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-(dimethylamino)cyclohexyl]carbamate;3-N-(2-chloro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;cyclohexane-1,4-diamine;2,6-dichloro-9-propan-2-ylpurine;2,6-dichloro-7H-purine;4-N,4-N-dimethylcyclohexane-1,4-diamine is CC(C)(C)OC(=O)NC1CCC(N)CC1.CC(C)n1cnc2c(Cl)nc(Cl)nc21.CC(C)n1cnc2c(Nc3cccc(N)c3)nc(Cl)nc21.CN(C)C1CCC(N)CC1.CN(C)C1CCC(NC(=O)OC(C)(C)C)CC1.Clc1nc(Cl)c2[nH]cnc2n1.NC1CCC(N)CC1.Nc1cccc(N)c1.
What is the InChIKey of benzene-1,3-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-(dimethylamino)cyclohexyl]carbamate;3-N-(2-chloro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;cyclohexane-1,4-diamine;2,6-dichloro-9-propan-2-ylpurine;2,6-dichloro-7H-purine;4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is FDVKTKXANFEWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6.C13H26N2O2.C11H22N2O2.C8H8Cl2N4.C8H18N2.C6H14N2.C6H8N2.C5H2Cl2N4/c1-8(2)21-7-17-11-12(19-14(15)20-13(11)21)18-10-5-3-4-9(16)6-10;1-13(2,3)17-12(16)14-10-6-8-11(9-7-10)15(4)5;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;1-4(2)14-3-11-5-6(9)12-8(10)13-7(5)14;1-10(2)8-5-3-7(9)4-6-8;7-5-1-2-6(8)4-3-5;7-5-2-1-3-6(8)4-5;6-3-2-4(9-1-8-2)11-5(7)10-3/h3-8H,16H2,1-2H3,(H,18,19,20);10-11H,6-9H2,1-5H3,(H,14,16);8-9H,4-7,12H2,1-3H3,(H,13,14);3-4H,1-2H3;7-8H,3-6,9H2,1-2H3;5-6H,1-4,7-8H2;1-4H,7-8H2;1H,(H,8,9,10,11).
What are the key properties of benzene-1,3-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-(dimethylamino)cyclohexyl]carbamate;3-N-(2-chloro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;cyclohexane-1,4-diamine;2,6-dichloro-9-propan-2-ylpurine;2,6-dichloro-7H-purine;4-N,4-N-dimethylcyclohexane-1,4-diamine?
benzene-1,3-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-(dimethylamino)cyclohexyl]carbamate;3-N-(2-chloro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;cyclohexane-1,4-diamine;2,6-dichloro-9-propan-2-ylpurine;2,6-dichloro-7H-purine;4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 1544.11 g/mol, XLogP of 13.81, 8 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-(dimethylamino)cyclohexyl]carbamate;3-N-(2-chloro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine;cyclohexane-1,4-diamine;2,6-dichloro-9-propan-2-ylpurine;2,6-dichloro-7H-purine;4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 158001932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).