3-(5-fluoro-2-methylphenyl)-N-propylbutan-1-amine

C14H22FN — CID 81019160

IUPAC3-(5-fluoro-2-methylphenyl)-N-propylbutan-1-amine
SMILESCCCNCCC(C)c1cc(F)ccc1C
InChIInChI=1S/C14H22FN/c1-4-8-16-9-7-12(3)14-10-13(15)6-5-11(14)2/h5-6,10,12,16H,4,7-9H2,1-3H3
InChIKeyZLPPECDHALVSMD-UHFFFAOYSA-N
MW223.33 g/mol
LogP3.63
Rot. Bonds6

About 3-(5-fluoro-2-methylphenyl)-N-propylbutan-1-amine

3-(5-fluoro-2-methylphenyl)-N-propylbutan-1-amine (PubChem CID 81019160) has the molecular formula C14H22FN and a molecular weight of 223.33 g/mol. Its IUPAC name is 3-(5-fluoro-2-methylphenyl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-(5-fluoro-2-methylphenyl)-N-propylbutan-1-amine
PubChem CID81019160
Molecular FormulaC14H22FN
Molecular Weight223.33 g/mol
Exact Mass223.17
IUPAC Name3-(5-fluoro-2-methylphenyl)-N-propylbutan-1-amine
SMILESCCCNCCC(C)c1cc(F)ccc1C
InChIInChI=1S/C14H22FN/c1-4-8-16-9-7-12(3)14-10-13(15)6-5-11(14)2/h5-6,10,12,16H,4,7-9H2,1-3H3
InChIKeyZLPPECDHALVSMD-UHFFFAOYSA-N
XLogP3.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.33
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(5-fluoro-2-methylphenyl)-N-propylbutan-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

3-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine
CID 81018563
3-(5-fluoro-1-benzofuran-2-yl)-N-propylbutan-1-amine
CID 114735578
(4-fluoro-2-pentan-2-ylphenyl)phosphane
CID 174672226
1-(5-fluoro-2-methylphenyl)-N-propylhexan-1-amine
CID 63416508
1-(5-fluoro-2-methylphenyl)-4-methylpentan-1-ol
CID 62606774
N-[(4,5-dimethylthiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 115851788
1-(5-fluoro-2-methylphenyl)-4-methoxy-3-methyl-N-propylbutan-1-amine
CID 105142446
4-ethyl-1-methyl-2-[(2R)-pentan-2-yl]benzene
CID 144520525
1-(4-butan-2-ylphenyl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 63509751
4-fluoro-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663350
N-[1-(2,5-difluorophenyl)ethyl]propan-1-amine
CID 24705464
[1-(5-fluoro-2-methylphenyl)-4-methylpentyl]hydrazine
CID 105207462

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methylphenyl)-N-propylbutan-1-amine?
The IUPAC name of 3-(5-fluoro-2-methylphenyl)-N-propylbutan-1-amine (CID 81019160) is 3-(5-fluoro-2-methylphenyl)-N-propylbutan-1-amine.
What is the SMILES notation for 3-(5-fluoro-2-methylphenyl)-N-propylbutan-1-amine?
The canonical SMILES for 3-(5-fluoro-2-methylphenyl)-N-propylbutan-1-amine is CCCNCCC(C)c1cc(F)ccc1C.
What is the InChIKey of 3-(5-fluoro-2-methylphenyl)-N-propylbutan-1-amine?
The InChIKey is ZLPPECDHALVSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN/c1-4-8-16-9-7-12(3)14-10-13(15)6-5-11(14)2/h5-6,10,12,16H,4,7-9H2,1-3H3.
What are the key properties of 3-(5-fluoro-2-methylphenyl)-N-propylbutan-1-amine?
3-(5-fluoro-2-methylphenyl)-N-propylbutan-1-amine has a molecular weight of 223.33 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methylphenyl)-N-propylbutan-1-amine is sourced from PubChem (CID 81019160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).