N-[1-(3,4-dimethylphenyl)ethyl]octan-1-amine

C18H31N — CID 115566559

IUPACN-[1-(3,4-dimethylphenyl)ethyl]octan-1-amine
SMILESCCCCCCCCNC(C)c1ccc(C)c(C)c1
InChIInChI=1S/C18H31N/c1-5-6-7-8-9-10-13-19-17(4)18-12-11-15(2)16(3)14-18/h11-12,14,17,19H,5-10,13H2,1-4H3
InChIKeyJDTOKJIZXQLSPS-UHFFFAOYSA-N
MW261.45 g/mol
LogP5.31
Rot. Bonds9

About N-[1-(3,4-dimethylphenyl)ethyl]octan-1-amine

N-[1-(3,4-dimethylphenyl)ethyl]octan-1-amine (PubChem CID 115566559) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)ethyl]octan-1-amine.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)ethyl]octan-1-amine
PubChem CID115566559
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC NameN-[1-(3,4-dimethylphenyl)ethyl]octan-1-amine
SMILESCCCCCCCCNC(C)c1ccc(C)c(C)c1
InChIInChI=1S/C18H31N/c1-5-6-7-8-9-10-13-19-17(4)18-12-11-15(2)16(3)14-18/h11-12,14,17,19H,5-10,13H2,1-4H3
InChIKeyJDTOKJIZXQLSPS-UHFFFAOYSA-N
XLogP5.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.45
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[1-(3,4-dimethylphenyl)ethyl]octan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3,4-dimethylphenyl)ethyl]-7-methyloctan-1-amine
CID 43098047
N-[1-(4-methylphenyl)ethyl]octan-1-amine
CID 5158361
N-[1-(4-methylphenyl)ethyl]nonan-1-amine
CID 63491901
N-[1-(3,4-dimethylphenyl)ethyl]-5-methoxypentan-1-amine
CID 103779839
N-[1-(4-iodophenyl)ethyl]hexan-1-amine
CID 43769665
N-[1-(3-methylphenyl)ethyl]hexan-1-amine
CID 43769677
N-[(1R)-1-naphthalen-2-ylethyl]octan-1-amine
CID 166642930
N-[1-(3,4-difluorophenyl)ethyl]pentan-1-amine
CID 43177678
N-[(1R)-1-(4-bromophenyl)ethyl]nonan-1-amine
CID 81359555
N-[(1R)-1-phenylethyl]heptan-1-amine
CID 14866487
N-[1-(4-chloro-3-fluorophenyl)ethyl]decan-1-amine
CID 83059630
N-[1-(3-fluorophenyl)ethyl]octan-1-amine
CID 43085696

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]octan-1-amine?
The IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]octan-1-amine (CID 115566559) is N-[1-(3,4-dimethylphenyl)ethyl]octan-1-amine.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)ethyl]octan-1-amine?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)ethyl]octan-1-amine is CCCCCCCCNC(C)c1ccc(C)c(C)c1.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)ethyl]octan-1-amine?
The InChIKey is JDTOKJIZXQLSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N/c1-5-6-7-8-9-10-13-19-17(4)18-12-11-15(2)16(3)14-18/h11-12,14,17,19H,5-10,13H2,1-4H3.
What are the key properties of N-[1-(3,4-dimethylphenyl)ethyl]octan-1-amine?
N-[1-(3,4-dimethylphenyl)ethyl]octan-1-amine has a molecular weight of 261.45 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)ethyl]octan-1-amine is sourced from PubChem (CID 115566559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).