1-(4-fluoro-2-methylphenyl)-N-propyloctan-1-amine

C18H30FN — CID 81276836

IUPAC1-(4-fluoro-2-methylphenyl)-N-propyloctan-1-amine
SMILESCCCCCCCC(NCCC)c1ccc(F)cc1C
InChIInChI=1S/C18H30FN/c1-4-6-7-8-9-10-18(20-13-5-2)17-12-11-16(19)14-15(17)3/h11-12,14,18,20H,4-10,13H2,1-3H3
InChIKeyVXNFCAWYJXELBE-UHFFFAOYSA-N
MW279.44 g/mol
LogP5.54
Rot. Bonds10

About 1-(4-fluoro-2-methylphenyl)-N-propyloctan-1-amine

1-(4-fluoro-2-methylphenyl)-N-propyloctan-1-amine (PubChem CID 81276836) has the molecular formula C18H30FN and a molecular weight of 279.44 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-N-propyloctan-1-amine.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-N-propyloctan-1-amine
PubChem CID81276836
Molecular FormulaC18H30FN
Molecular Weight279.44 g/mol
Exact Mass279.24
IUPAC Name1-(4-fluoro-2-methylphenyl)-N-propyloctan-1-amine
SMILESCCCCCCCC(NCCC)c1ccc(F)cc1C
InChIInChI=1S/C18H30FN/c1-4-6-7-8-9-10-18(20-13-5-2)17-12-11-16(19)14-15(17)3/h11-12,14,18,20H,4-10,13H2,1-3H3
InChIKeyVXNFCAWYJXELBE-UHFFFAOYSA-N
XLogP5.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.44
LogP ≤ 55.54
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

1-(5-fluoro-2-methylphenyl)-N-propylhexan-1-amine
CID 63416508
1-(4-fluoro-2-methylphenyl)-N-methylheptan-1-amine
CID 81279034
1-(4-fluoro-2-methylphenyl)-3-phenyl-N-propylpropan-1-amine
CID 63417221
1-(2-fluoro-3-methylphenyl)-N-propyloctan-1-amine
CID 115832334
1-(2,4-difluorophenyl)-N-ethylheptan-1-amine
CID 55185685
1-(4-bromo-2-methylphenyl)-N-propylpentan-1-amine
CID 115832820
N-propyl-1-(2,4,5-trifluorophenyl)octan-1-amine
CID 103303022
1-(2,3-difluoro-4-methylphenyl)-N-ethyloctan-1-amine
CID 107515605
1-(2-chloro-4-methylphenyl)-N-propyloctan-1-amine
CID 106857214
1-(2-bromo-4-methylphenyl)-N-propyloctan-1-amine
CID 115832077
N-propyl-1-(2,4,5-trifluorophenyl)hexan-1-amine
CID 103302863
1-(4-fluoro-2-methylphenyl)-4-methoxy-3-methyl-N-propylbutan-1-amine
CID 105142781

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-N-propyloctan-1-amine?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-N-propyloctan-1-amine (CID 81276836) is 1-(4-fluoro-2-methylphenyl)-N-propyloctan-1-amine.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-N-propyloctan-1-amine?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-N-propyloctan-1-amine is CCCCCCCC(NCCC)c1ccc(F)cc1C.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-N-propyloctan-1-amine?
The InChIKey is VXNFCAWYJXELBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN/c1-4-6-7-8-9-10-18(20-13-5-2)17-12-11-16(19)14-15(17)3/h11-12,14,18,20H,4-10,13H2,1-3H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)-N-propyloctan-1-amine?
1-(4-fluoro-2-methylphenyl)-N-propyloctan-1-amine has a molecular weight of 279.44 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-N-propyloctan-1-amine is sourced from PubChem (CID 81276836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).