N-octyl-3-phenylaniline

C20H27N — CID 24806475

IUPACN-octyl-3-phenylaniline
SMILESCCCCCCCCNc1cccc(-c2ccccc2)c1
InChIInChI=1S/C20H27N/c1-2-3-4-5-6-10-16-21-20-15-11-14-19(17-20)18-12-8-7-9-13-18/h7-9,11-15,17,21H,2-6,10,16H2,1H3
InChIKeyDGMIQXZYWGHJRM-UHFFFAOYSA-N
MW281.44 g/mol
LogP6.13
Rot. Bonds9

About N-octyl-3-phenylaniline

N-octyl-3-phenylaniline (PubChem CID 24806475) has the molecular formula C20H27N and a molecular weight of 281.44 g/mol. Its IUPAC name is N-octyl-3-phenylaniline.

Molecular Properties

Compound NameN-octyl-3-phenylaniline
PubChem CID24806475
Molecular FormulaC20H27N
Molecular Weight281.44 g/mol
Exact Mass281.21
IUPAC NameN-octyl-3-phenylaniline
SMILESCCCCCCCCNc1cccc(-c2ccccc2)c1
InChIInChI=1S/C20H27N/c1-2-3-4-5-6-10-16-21-20-15-11-14-19(17-20)18-12-8-7-9-13-18/h7-9,11-15,17,21H,2-6,10,16H2,1H3
InChIKeyDGMIQXZYWGHJRM-UHFFFAOYSA-N
XLogP6.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.44
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Desipramine
CID 2995
1,4-Benzenediamine, N-(1,3-dimethylbutyl)-N'-phenyl-
CID 13101
Desipramine Hydrochloride
CID 65327
Bis(p-(dimethylamino)phenyl)methane
CID 7567
4,4'-Bis(1,1,3,3-tetramethylbutyl)diphenylamine
CID 85069
N-ethyl-3-methylaniline
CID 7603
2-Amino-5-(diethylamino)toluene
CID 67364
N-1-Naphthylethylenediamine dihydrochloride
CID 15106
N-Ethyl-N-benzylaniline
CID 7098
4,4'-Dioctyldiphenylamine
CID 7569
1,2-Dihydro-2,2,4-trimethyl-6-phenylquinoline
CID 77098
N-(3-Methylphenyl)aniline
CID 14569

Frequently Asked Questions

What is the IUPAC name of N-octyl-3-phenylaniline?
The IUPAC name of N-octyl-3-phenylaniline (CID 24806475) is N-octyl-3-phenylaniline.
What is the SMILES notation for N-octyl-3-phenylaniline?
The canonical SMILES for N-octyl-3-phenylaniline is CCCCCCCCNc1cccc(-c2ccccc2)c1.
What is the InChIKey of N-octyl-3-phenylaniline?
The InChIKey is DGMIQXZYWGHJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N/c1-2-3-4-5-6-10-16-21-20-15-11-14-19(17-20)18-12-8-7-9-13-18/h7-9,11-15,17,21H,2-6,10,16H2,1H3.
What are the key properties of N-octyl-3-phenylaniline?
N-octyl-3-phenylaniline has a molecular weight of 281.44 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-octyl-3-phenylaniline is sourced from PubChem (CID 24806475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).