1-N,3-N-bis[4-(dimethylamino)phenyl]-1-N,3-N-bis[3-(2-methylbutan-2-yl)phenyl]benzene-1,3-diamine

C44H54N4 — CID 144692080

IUPAC1-N,3-N-bis[4-(dimethylamino)phenyl]-1-N,3-N-bis[3-(2-methylbutan-2-yl)phenyl]benzene-1,3-diamine
SMILESCCC(C)(C)c1cccc(N(c2ccc(N(C)C)cc2)c2cccc(N(c3ccc(N(C)C)cc3)c3cccc(C(C)(C)CC)c3)c2)c1
InChIInChI=1S/C44H54N4/c1-11-43(3,4)33-16-13-18-39(30-33)47(37-26-22-35(23-27-37)45(7)8)41-20-15-21-42(32-41)48(38-28-24-36(25-29-38)46(9)10)40-19-14-17-34(31-40)44(5,6)12-2/h13-32H,11-12H2,1-10H3
InChIKeyHTKDLMXKJTYWMU-UHFFFAOYSA-N
MW638.94 g/mol
LogP12.13
Rot. Bonds12

About 1-N,3-N-bis[4-(dimethylamino)phenyl]-1-N,3-N-bis[3-(2-methylbutan-2-yl)phenyl]benzene-1,3-diamine

1-N,3-N-bis[4-(dimethylamino)phenyl]-1-N,3-N-bis[3-(2-methylbutan-2-yl)phenyl]benzene-1,3-diamine (PubChem CID 144692080) has the molecular formula C44H54N4 and a molecular weight of 638.94 g/mol. Its IUPAC name is 1-N,3-N-bis[4-(dimethylamino)phenyl]-1-N,3-N-bis[3-(2-methylbutan-2-yl)phenyl]benzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-bis[4-(dimethylamino)phenyl]-1-N,3-N-bis[3-(2-methylbutan-2-yl)phenyl]benzene-1,3-diamine
PubChem CID144692080
Molecular FormulaC44H54N4
Molecular Weight638.94 g/mol
Exact Mass638.43
IUPAC Name1-N,3-N-bis[4-(dimethylamino)phenyl]-1-N,3-N-bis[3-(2-methylbutan-2-yl)phenyl]benzene-1,3-diamine
SMILESCCC(C)(C)c1cccc(N(c2ccc(N(C)C)cc2)c2cccc(N(c3ccc(N(C)C)cc3)c3cccc(C(C)(C)CC)c3)c2)c1
InChIInChI=1S/C44H54N4/c1-11-43(3,4)33-16-13-18-39(30-33)47(37-26-22-35(23-27-37)45(7)8)41-20-15-21-42(32-41)48(38-28-24-36(25-29-38)46(9)10)40-19-14-17-34(31-40)44(5,6)12-2/h13-32H,11-12H2,1-10H3
InChIKeyHTKDLMXKJTYWMU-UHFFFAOYSA-N
XLogP12.13
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.94
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis[4-(2-methylbutan-2-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 143918142
N-(4-tert-butylphenyl)-3-methyl-N-[4-(2-methylbutan-2-yl)phenyl]aniline;ethane
CID 142315173
N,N-diphenyl-3-[2-[3-(N-phenylanilino)phenyl]propan-2-yl]aniline
CID 122463724
1-N,4-N-bis(3-ethenylphenyl)-1-N,4-N-bis[4-(2-methylbutan-2-yl)phenyl]benzene-1,4-diamine;ethane;propane
CID 143729864
1-N,4-N-bis(4-tert-butylphenyl)-1-N,4-N-bis[3-(trifluoromethyl)phenyl]benzene-1,4-diamine
CID 142084157
N,N-bis(4-tert-butylphenyl)-3-iodoaniline
CID 142315159
N,N-dimethylaniline;N,N-diphenylaniline
CID 159990775
3-(1,1-diphenylethyl)-N,N-dimethylaniline
CID 91281199
5-tert-butyl-3-N-[3-[3-tert-butyl-N-triphenylen-2-yl-5-(N-triphenylen-2-ylanilino)anilino]phenyl]-1-N-phenyl-1-N,3-N-di(triphenylen-2-yl)benzene-1,3-diamine
CID 168843333
3-tert-butyl-N-(4-methylphenyl)-N-(4-phenylphenyl)aniline
CID 176854873
4-N-tert-butyl-1-N-[6-(2-methylbutan-2-yl)-9H-carbazol-3-yl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 70658349
3-ethenyl-N-[4-(2-methylbutan-2-yl)phenyl]-N-(4-propan-2-ylphenyl)aniline
CID 89294487

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[4-(dimethylamino)phenyl]-1-N,3-N-bis[3-(2-methylbutan-2-yl)phenyl]benzene-1,3-diamine?
The IUPAC name of 1-N,3-N-bis[4-(dimethylamino)phenyl]-1-N,3-N-bis[3-(2-methylbutan-2-yl)phenyl]benzene-1,3-diamine (CID 144692080) is 1-N,3-N-bis[4-(dimethylamino)phenyl]-1-N,3-N-bis[3-(2-methylbutan-2-yl)phenyl]benzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-bis[4-(dimethylamino)phenyl]-1-N,3-N-bis[3-(2-methylbutan-2-yl)phenyl]benzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-bis[4-(dimethylamino)phenyl]-1-N,3-N-bis[3-(2-methylbutan-2-yl)phenyl]benzene-1,3-diamine is CCC(C)(C)c1cccc(N(c2ccc(N(C)C)cc2)c2cccc(N(c3ccc(N(C)C)cc3)c3cccc(C(C)(C)CC)c3)c2)c1.
What is the InChIKey of 1-N,3-N-bis[4-(dimethylamino)phenyl]-1-N,3-N-bis[3-(2-methylbutan-2-yl)phenyl]benzene-1,3-diamine?
The InChIKey is HTKDLMXKJTYWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N4/c1-11-43(3,4)33-16-13-18-39(30-33)47(37-26-22-35(23-27-37)45(7)8)41-20-15-21-42(32-41)48(38-28-24-36(25-29-38)46(9)10)40-19-14-17-34(31-40)44(5,6)12-2/h13-32H,11-12H2,1-10H3.
What are the key properties of 1-N,3-N-bis[4-(dimethylamino)phenyl]-1-N,3-N-bis[3-(2-methylbutan-2-yl)phenyl]benzene-1,3-diamine?
1-N,3-N-bis[4-(dimethylamino)phenyl]-1-N,3-N-bis[3-(2-methylbutan-2-yl)phenyl]benzene-1,3-diamine has a molecular weight of 638.94 g/mol, XLogP of 12.13, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[4-(dimethylamino)phenyl]-1-N,3-N-bis[3-(2-methylbutan-2-yl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 144692080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).