1-N-[(4-amino-3,5-ditert-butylphenyl)methyl]-4-N-(4-octylphenyl)benzene-1,4-diamine

C35H51N3 — CID 143284917

IUPAC1-N-[(4-amino-3,5-ditert-butylphenyl)methyl]-4-N-(4-octylphenyl)benzene-1,4-diamine
SMILESCCCCCCCCc1ccc(Nc2ccc(NCc3cc(C(C)(C)C)c(N)c(C(C)(C)C)c3)cc2)cc1
InChIInChI=1S/C35H51N3/c1-8-9-10-11-12-13-14-26-15-17-29(18-16-26)38-30-21-19-28(20-22-30)37-25-27-23-31(34(2,3)4)33(36)32(24-27)35(5,6)7/h15-24,37-38H,8-14,25,36H2,1-7H3
InChIKeyABQMZRRQWOMVJC-UHFFFAOYSA-N
MW513.81 g/mol
LogP10.12
Rot. Bonds12

About 1-N-[(4-amino-3,5-ditert-butylphenyl)methyl]-4-N-(4-octylphenyl)benzene-1,4-diamine

1-N-[(4-amino-3,5-ditert-butylphenyl)methyl]-4-N-(4-octylphenyl)benzene-1,4-diamine (PubChem CID 143284917) has the molecular formula C35H51N3 and a molecular weight of 513.81 g/mol. Its IUPAC name is 1-N-[(4-amino-3,5-ditert-butylphenyl)methyl]-4-N-(4-octylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(4-amino-3,5-ditert-butylphenyl)methyl]-4-N-(4-octylphenyl)benzene-1,4-diamine
PubChem CID143284917
Molecular FormulaC35H51N3
Molecular Weight513.81 g/mol
Exact Mass513.41
IUPAC Name1-N-[(4-amino-3,5-ditert-butylphenyl)methyl]-4-N-(4-octylphenyl)benzene-1,4-diamine
SMILESCCCCCCCCc1ccc(Nc2ccc(NCc3cc(C(C)(C)C)c(N)c(C(C)(C)C)c3)cc2)cc1
InChIInChI=1S/C35H51N3/c1-8-9-10-11-12-13-14-26-15-17-29(18-16-26)38-30-21-19-28(20-22-30)37-25-27-23-31(34(2,3)4)33(36)32(24-27)35(5,6)7/h15-24,37-38H,8-14,25,36H2,1-7H3
InChIKeyABQMZRRQWOMVJC-UHFFFAOYSA-N
XLogP10.12
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.81
LogP ≤ 510.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3,5-didecyl-N-(4-decylphenyl)aniline
CID 102438287
4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline
CID 102049508
4-N-[(4-butylphenyl)methyl]benzene-1,4-diamine
CID 59230081
4-butyl-N-(4-tert-butylphenyl)aniline
CID 70153981
4-methyl-N-(4-nonylphenyl)aniline
CID 71021938
4-methyl-N-(4-octylphenyl)aniline
CID 20625735
4-(4-pentylphenyl)-N-[4-(4-pentylphenyl)phenyl]aniline
CID 70991869
N-ethyl-4-nonylaniline
CID 154108619
4-butyl-N-[(3,5-dimethylphenyl)methyl]aniline
CID 60685123
4-[(4-butylanilino)methyl]-2,6-dimethylphenol
CID 28932398
4-(4-hexylanilino)phenol
CID 101298409
4-(4-decylanilino)phenol
CID 101298429

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-amino-3,5-ditert-butylphenyl)methyl]-4-N-(4-octylphenyl)benzene-1,4-diamine?
The IUPAC name of 1-N-[(4-amino-3,5-ditert-butylphenyl)methyl]-4-N-(4-octylphenyl)benzene-1,4-diamine (CID 143284917) is 1-N-[(4-amino-3,5-ditert-butylphenyl)methyl]-4-N-(4-octylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-[(4-amino-3,5-ditert-butylphenyl)methyl]-4-N-(4-octylphenyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-[(4-amino-3,5-ditert-butylphenyl)methyl]-4-N-(4-octylphenyl)benzene-1,4-diamine is CCCCCCCCc1ccc(Nc2ccc(NCc3cc(C(C)(C)C)c(N)c(C(C)(C)C)c3)cc2)cc1.
What is the InChIKey of 1-N-[(4-amino-3,5-ditert-butylphenyl)methyl]-4-N-(4-octylphenyl)benzene-1,4-diamine?
The InChIKey is ABQMZRRQWOMVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N3/c1-8-9-10-11-12-13-14-26-15-17-29(18-16-26)38-30-21-19-28(20-22-30)37-25-27-23-31(34(2,3)4)33(36)32(24-27)35(5,6)7/h15-24,37-38H,8-14,25,36H2,1-7H3.
What are the key properties of 1-N-[(4-amino-3,5-ditert-butylphenyl)methyl]-4-N-(4-octylphenyl)benzene-1,4-diamine?
1-N-[(4-amino-3,5-ditert-butylphenyl)methyl]-4-N-(4-octylphenyl)benzene-1,4-diamine has a molecular weight of 513.81 g/mol, XLogP of 10.12, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-amino-3,5-ditert-butylphenyl)methyl]-4-N-(4-octylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 143284917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).