4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;bis(4-methylaniline)

C34H38N4 — CID 142830870

IUPAC4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;bis(4-methylaniline)
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(N)cc2)cc1.Cc1ccc(N)cc1.Cc1ccc(N)cc1
InChIInChI=1S/C20H20N2.2C7H9N/c1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(21)8-14-20;2*1-6-2-4-7(8)5-3-6/h3-14H,21H2,1-2H3;2*2-5H,8H2,1H3
InChIKeyWSJMHVGJRFUGML-UHFFFAOYSA-N
MW502.71 g/mol
LogP8.51
Rot. Bonds3

About 4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;bis(4-methylaniline)

4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;bis(4-methylaniline) (PubChem CID 142830870) has the molecular formula C34H38N4 and a molecular weight of 502.71 g/mol. Its IUPAC name is 4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;bis(4-methylaniline).

Molecular Properties

Compound Name4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;bis(4-methylaniline)
PubChem CID142830870
Molecular FormulaC34H38N4
Molecular Weight502.71 g/mol
Exact Mass502.31
IUPAC Name4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;bis(4-methylaniline)
SMILESCc1ccc(N(c2ccc(C)cc2)c2ccc(N)cc2)cc1.Cc1ccc(N)cc1.Cc1ccc(N)cc1
InChIInChI=1S/C20H20N2.2C7H9N/c1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(21)8-14-20;2*1-6-2-4-7(8)5-3-6/h3-14H,21H2,1-2H3;2*2-5H,8H2,1H3
InChIKeyWSJMHVGJRFUGML-UHFFFAOYSA-N
XLogP8.51
TPSA81.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.71
LogP ≤ 58.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-[4-[4-(4-amino-N-(4-aminophenyl)anilino)-N-[4-[4-(4-amino-N-(4-aminophenyl)anilino)-N-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]-4-N-(4-aminophenyl)benzene-1,4-diamine
CID 163509117
4-N-(4-aminophenyl)-4-N-(3,5-dimethylphenyl)benzene-1,4-diamine
CID 132519467
4-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]benzene-1,4-diamine
CID 22013282
ethane;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine
CID 145303596
4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)aniline
CID 159454269
4-methylaniline;trihydrofluoride
CID 70169513
4-methylaniline trifluoride
CID 22627679
ethane;methanol;4-methyl-N,N-bis(4-methylphenyl)aniline
CID 143762169
CID 173375065
CID 173375065
benzene-1,4-diamine;4-N,4-N-diphenylbenzene-1,4-diamine
CID 67959062
2-N,2-N,2-N',2-N',7-N',7-N'-hexakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 138571645
4-[4-(N-[4-(4-aminophenyl)phenyl]-4-phenylanilino)phenyl]aniline
CID 139760283

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;bis(4-methylaniline)?
The IUPAC name of 4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;bis(4-methylaniline) (CID 142830870) is 4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;bis(4-methylaniline).
What is the SMILES notation for 4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;bis(4-methylaniline)?
The canonical SMILES for 4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;bis(4-methylaniline) is Cc1ccc(N(c2ccc(C)cc2)c2ccc(N)cc2)cc1.Cc1ccc(N)cc1.Cc1ccc(N)cc1.
What is the InChIKey of 4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;bis(4-methylaniline)?
The InChIKey is WSJMHVGJRFUGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2.2C7H9N/c1-15-3-9-18(10-4-15)22(19-11-5-16(2)6-12-19)20-13-7-17(21)8-14-20;2*1-6-2-4-7(8)5-3-6/h3-14H,21H2,1-2H3;2*2-5H,8H2,1H3.
What are the key properties of 4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;bis(4-methylaniline)?
4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;bis(4-methylaniline) has a molecular weight of 502.71 g/mol, XLogP of 8.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine;bis(4-methylaniline) is sourced from PubChem (CID 142830870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).