2-(3-methylphenyl)-N-propyloctan-1-amine

C18H31N — CID 79416667

IUPAC2-(3-methylphenyl)-N-propyloctan-1-amine
SMILESCCCCCCC(CNCCC)c1cccc(C)c1
InChIInChI=1S/C18H31N/c1-4-6-7-8-11-18(15-19-13-5-2)17-12-9-10-16(3)14-17/h9-10,12,14,18-19H,4-8,11,13,15H2,1-3H3
InChIKeyADFFMLIQBQIZBK-UHFFFAOYSA-N
MW261.45 g/mol
LogP5.05
Rot. Bonds10

About 2-(3-methylphenyl)-N-propyloctan-1-amine

2-(3-methylphenyl)-N-propyloctan-1-amine (PubChem CID 79416667) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is 2-(3-methylphenyl)-N-propyloctan-1-amine.

Molecular Properties

Compound Name2-(3-methylphenyl)-N-propyloctan-1-amine
PubChem CID79416667
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name2-(3-methylphenyl)-N-propyloctan-1-amine
SMILESCCCCCCC(CNCCC)c1cccc(C)c1
InChIInChI=1S/C18H31N/c1-4-6-7-8-11-18(15-19-13-5-2)17-12-9-10-16(3)14-17/h9-10,12,14,18-19H,4-8,11,13,15H2,1-3H3
InChIKeyADFFMLIQBQIZBK-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.45
LogP ≤ 55.05
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

6-methoxy-2-(3-methylphenyl)-N-propylhexan-1-amine
CID 104649439
5-methoxy-2-(3-methylphenyl)-N-propylpentan-1-amine
CID 79417297
2-phenyl-N-propylnonan-1-amine
CID 65429485
5,5-dimethyl-2-(3-methylphenyl)-N-propylhexan-1-amine
CID 79416848
4-ethylsulfonyl-2-(3-methylphenyl)-N-propylbutan-1-amine
CID 79417569
1-(1-chloroundecan-2-yl)-3-methylbenzene
CID 79416854
2-(3-methylphenyl)undecan-1-ol
CID 79417930
4-(3-methoxypropoxy)-2-(3-methylphenyl)-N-propylbutan-1-amine
CID 103183665
2-(4-chlorophenyl)-N-propyloctan-1-amine
CID 79437453
2-(4-chlorophenyl)-N-propylnonan-1-amine
CID 79438605
1-(3-methylphenyl)-2-(propylamino)ethanol
CID 62774312
2-(3-methylphenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 79416940

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-N-propyloctan-1-amine?
The IUPAC name of 2-(3-methylphenyl)-N-propyloctan-1-amine (CID 79416667) is 2-(3-methylphenyl)-N-propyloctan-1-amine.
What is the SMILES notation for 2-(3-methylphenyl)-N-propyloctan-1-amine?
The canonical SMILES for 2-(3-methylphenyl)-N-propyloctan-1-amine is CCCCCCC(CNCCC)c1cccc(C)c1.
What is the InChIKey of 2-(3-methylphenyl)-N-propyloctan-1-amine?
The InChIKey is ADFFMLIQBQIZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N/c1-4-6-7-8-11-18(15-19-13-5-2)17-12-9-10-16(3)14-17/h9-10,12,14,18-19H,4-8,11,13,15H2,1-3H3.
What are the key properties of 2-(3-methylphenyl)-N-propyloctan-1-amine?
2-(3-methylphenyl)-N-propyloctan-1-amine has a molecular weight of 261.45 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-N-propyloctan-1-amine is sourced from PubChem (CID 79416667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).