3-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine

C14H22FN — CID 81018563

IUPAC3-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine
SMILESCCCNCCC(C)c1ccc(F)c(C)c1
InChIInChI=1S/C14H22FN/c1-4-8-16-9-7-11(2)13-5-6-14(15)12(3)10-13/h5-6,10-11,16H,4,7-9H2,1-3H3
InChIKeyGRBQYELTEHNMIE-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.63
Rot. Bonds6

About 3-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine

3-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine (PubChem CID 81018563) has the molecular formula C14H22FN and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine
PubChem CID81018563
Molecular FormulaC14H22FN
Molecular Weight223.34 g/mol
Exact Mass223.17
IUPAC Name3-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine
SMILESCCCNCCC(C)c1ccc(F)c(C)c1
InChIInChI=1S/C14H22FN/c1-4-8-16-9-7-11(2)13-5-6-14(15)12(3)10-13/h5-6,10-11,16H,4,7-9H2,1-3H3
InChIKeyGRBQYELTEHNMIE-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 ≤ 500223.34
LogP ≤ 53.63
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

4-(4-fluoro-3-methylphenyl)-N-propylpentan-2-amine
CID 64720996
1-(4-fluoro-3-methylphenyl)-2-(propylamino)ethanol
CID 62772558
3-(3-chlorophenyl)-N-propylbutan-1-amine
CID 81019397
3-(5-fluoro-2-methylphenyl)-N-propylbutan-1-amine
CID 81019160
3-(3,5-dimethylphenyl)-N-propylbutan-1-amine
CID 81019638
1-(4-fluoro-3-methylphenyl)-4-methyl-N-propylpentan-1-amine
CID 63413988
4-(1-bromopropan-2-yl)-1-fluoro-2-methylbenzene
CID 82081986
1-(4-fluoro-3-methylphenyl)-5-methyl-N-propylhexan-1-amine
CID 83161130
3-(4-tert-butylphenyl)-N-propylbutan-1-amine
CID 81020319
N-[(3-fluoro-4-methylphenyl)-(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 63413566
4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120715824
N-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine
CID 107290717

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine (CID 81018563) is 3-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine is CCCNCCC(C)c1ccc(F)c(C)c1.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine?
The InChIKey is GRBQYELTEHNMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN/c1-4-8-16-9-7-11(2)13-5-6-14(15)12(3)10-13/h5-6,10-11,16H,4,7-9H2,1-3H3.
What are the key properties of 3-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine?
3-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine has a molecular weight of 223.34 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-(4-fluoro-3-methylphenyl)-N-propylbutan-1-amine is sourced from PubChem (CID 81018563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).