N-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-4-octyl-N-(4-octylphenyl)aniline

C36H53N — CID 140987019

IUPACN-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-4-octyl-N-(4-octylphenyl)aniline
SMILESCCCCCCCCc1ccc(N(CC2(C)C=CC=CC2)c2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C36H53N/c1-4-6-8-10-12-15-19-32-21-25-34(26-22-32)37(31-36(3)29-17-14-18-30-36)35-27-23-33(24-28-35)20-16-13-11-9-7-5-2/h14,17-18,21-29H,4-13,15-16,19-20,30-31H2,1-3H3
InChIKeyZTTWKRSNIZQNEL-UHFFFAOYSA-N
MW499.83 g/mol
LogP11.15
Rot. Bonds18

About N-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-4-octyl-N-(4-octylphenyl)aniline

N-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-4-octyl-N-(4-octylphenyl)aniline (PubChem CID 140987019) has the molecular formula C36H53N and a molecular weight of 499.83 g/mol. Its IUPAC name is N-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-4-octyl-N-(4-octylphenyl)aniline.

Molecular Properties

Compound NameN-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-4-octyl-N-(4-octylphenyl)aniline
PubChem CID140987019
Molecular FormulaC36H53N
Molecular Weight499.83 g/mol
Exact Mass499.42
IUPAC NameN-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-4-octyl-N-(4-octylphenyl)aniline
SMILESCCCCCCCCc1ccc(N(CC2(C)C=CC=CC2)c2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C36H53N/c1-4-6-8-10-12-15-19-32-21-25-34(26-22-32)37(31-36(3)29-17-14-18-30-36)35-27-23-33(24-28-35)20-16-13-11-9-7-5-2/h14,17-18,21-29H,4-13,15-16,19-20,30-31H2,1-3H3
InChIKeyZTTWKRSNIZQNEL-UHFFFAOYSA-N
XLogP11.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.83
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
4-heptyl-N,N-dimethylaniline
CID 20777180
4-octyl-N-(4-octylphenyl)-N-(2-phenylethyl)aniline
CID 141327378
1-butyl-4-nonylbenzene
CID 59545302
N,N-dichloro-4-hexylaniline
CID 87850897
4-heptyl-N,N-bis(phosphanyl)aniline
CID 169286189
4-nonyl-N,N-bis(phosphanyl)aniline
CID 169286153
4-octadecyl-N,N-diphenylaniline
CID 162035815
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-hexyl-N,N-diphenylaniline
CID 20525221
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
1-pentyl-4-(4-pentylphenyl)selanylbenzene
CID 175028918

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-4-octyl-N-(4-octylphenyl)aniline?
The IUPAC name of N-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-4-octyl-N-(4-octylphenyl)aniline (CID 140987019) is N-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-4-octyl-N-(4-octylphenyl)aniline.
What is the SMILES notation for N-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-4-octyl-N-(4-octylphenyl)aniline?
The canonical SMILES for N-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-4-octyl-N-(4-octylphenyl)aniline is CCCCCCCCc1ccc(N(CC2(C)C=CC=CC2)c2ccc(CCCCCCCC)cc2)cc1.
What is the InChIKey of N-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-4-octyl-N-(4-octylphenyl)aniline?
The InChIKey is ZTTWKRSNIZQNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N/c1-4-6-8-10-12-15-19-32-21-25-34(26-22-32)37(31-36(3)29-17-14-18-30-36)35-27-23-33(24-28-35)20-16-13-11-9-7-5-2/h14,17-18,21-29H,4-13,15-16,19-20,30-31H2,1-3H3.
What are the key properties of N-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-4-octyl-N-(4-octylphenyl)aniline?
N-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-4-octyl-N-(4-octylphenyl)aniline has a molecular weight of 499.83 g/mol, XLogP of 11.15, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylcyclohexa-2,4-dien-1-yl)methyl]-4-octyl-N-(4-octylphenyl)aniline is sourced from PubChem (CID 140987019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).