3-butylaniline;N-[4-(4-methylphenyl)phenyl]-N,4-diphenylaniline

C41H40N2 — CID 143269144

IUPAC3-butylaniline;N-[4-(4-methylphenyl)phenyl]-N,4-diphenylaniline
SMILESCCCCc1cccc(N)c1.Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C31H25N.C10H15N/c1-24-12-14-26(15-13-24)28-18-22-31(23-19-28)32(29-10-6-3-7-11-29)30-20-16-27(17-21-30)25-8-4-2-5-9-25;1-2-3-5-9-6-4-7-10(11)8-9/h2-23H,1H3;4,6-8H,2-3,5,11H2,1H3
InChIKeyVHSWKUOAFAIWCG-UHFFFAOYSA-N
MW560.79 g/mol
LogP11.41
Rot. Bonds8

About 3-butylaniline;N-[4-(4-methylphenyl)phenyl]-N,4-diphenylaniline

3-butylaniline;N-[4-(4-methylphenyl)phenyl]-N,4-diphenylaniline (PubChem CID 143269144) has the molecular formula C41H40N2 and a molecular weight of 560.79 g/mol. Its IUPAC name is 3-butylaniline;N-[4-(4-methylphenyl)phenyl]-N,4-diphenylaniline.

Molecular Properties

Compound Name3-butylaniline;N-[4-(4-methylphenyl)phenyl]-N,4-diphenylaniline
PubChem CID143269144
Molecular FormulaC41H40N2
Molecular Weight560.79 g/mol
Exact Mass560.32
IUPAC Name3-butylaniline;N-[4-(4-methylphenyl)phenyl]-N,4-diphenylaniline
SMILESCCCCc1cccc(N)c1.Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C31H25N.C10H15N/c1-24-12-14-26(15-13-24)28-18-22-31(23-19-28)32(29-10-6-3-7-11-29)30-20-16-27(17-21-30)25-8-4-2-5-9-25;1-2-3-5-9-6-4-7-10(11)8-9/h2-23H,1H3;4,6-8H,2-3,5,11H2,1H3
InChIKeyVHSWKUOAFAIWCG-UHFFFAOYSA-N
XLogP11.41
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.79
LogP ≤ 511.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butylphenyl)-N-[4-[4-(N-(4-butylphenyl)anilino)phenyl]phenyl]-4-methylaniline
CID 58250828
N-[4-[3,5-bis[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]phenyl]phenyl]-3-butyl-N-(3-butylphenyl)aniline
CID 18346375
N-[4-[3-[4-(3-butyl-N-(3-butylphenyl)anilino)phenyl]-5-[4-(N-(3-butylphenyl)-3-methylanilino)phenyl]phenyl]phenyl]-N-(3-butylphenyl)-3-methylaniline
CID 20688277
3-butyl-N-(3-butylphenyl)-N-phenylaniline
CID 90178850
N-(4-butylphenyl)-3-methyl-N-[4-[4-(4-methylphenyl)phenyl]phenyl]aniline
CID 134423688
4-butyl-N-(4-butylphenyl)-N-[4-(4-methylphenyl)phenyl]aniline
CID 58789445
4-N-(4-butylphenyl)-4-N-phenylbenzene-1,4-diamine
CID 163976726
3-N-[4-[4-[4-(N-(3-aminophenyl)anilino)phenyl]phenyl]phenyl]-3-N-phenylbenzene-1,3-diamine
CID 144768931
3-pentylaniline
CID 19911390
4-tert-butyl-N-[4-[4-(N-(4-tert-butyl-2,6-dimethylphenyl)-4-methylanilino)phenyl]phenyl]-2,6-dimethyl-N-(4-methylphenyl)aniline;3-butyl-N-[4-[4-(N-(3-butylphenyl)-4-methylanilino)phenyl]phenyl]-N-(4-methylphenyl)aniline;N-(4-butylphenyl)-N-[4-[4-(N-(4-butylphenyl)-4-methylanilino)phenyl]phenyl]-4-methylaniline
CID 123445678
N-(4-methylphenyl)-3-phenyl-N-(4-phenylphenyl)aniline
CID 58410428
3-docosylaniline
CID 139654071

Frequently Asked Questions

What is the IUPAC name of 3-butylaniline;N-[4-(4-methylphenyl)phenyl]-N,4-diphenylaniline?
The IUPAC name of 3-butylaniline;N-[4-(4-methylphenyl)phenyl]-N,4-diphenylaniline (CID 143269144) is 3-butylaniline;N-[4-(4-methylphenyl)phenyl]-N,4-diphenylaniline.
What is the SMILES notation for 3-butylaniline;N-[4-(4-methylphenyl)phenyl]-N,4-diphenylaniline?
The canonical SMILES for 3-butylaniline;N-[4-(4-methylphenyl)phenyl]-N,4-diphenylaniline is CCCCc1cccc(N)c1.Cc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 3-butylaniline;N-[4-(4-methylphenyl)phenyl]-N,4-diphenylaniline?
The InChIKey is VHSWKUOAFAIWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N.C10H15N/c1-24-12-14-26(15-13-24)28-18-22-31(23-19-28)32(29-10-6-3-7-11-29)30-20-16-27(17-21-30)25-8-4-2-5-9-25;1-2-3-5-9-6-4-7-10(11)8-9/h2-23H,1H3;4,6-8H,2-3,5,11H2,1H3.
What are the key properties of 3-butylaniline;N-[4-(4-methylphenyl)phenyl]-N,4-diphenylaniline?
3-butylaniline;N-[4-(4-methylphenyl)phenyl]-N,4-diphenylaniline has a molecular weight of 560.79 g/mol, XLogP of 11.41, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylaniline;N-[4-(4-methylphenyl)phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 143269144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).