3-chloro-N-[(5-fluoro-2-methylphenyl)methyl]pentan-1-amine

C13H19ClFN — CID 105375279

IUPAC3-chloro-N-[(5-fluoro-2-methylphenyl)methyl]pentan-1-amine
SMILESCCC(Cl)CCNCc1cc(F)ccc1C
InChIInChI=1S/C13H19ClFN/c1-3-12(14)6-7-16-9-11-8-13(15)5-4-10(11)2/h4-5,8,12,16H,3,6-7,9H2,1-2H3
InChIKeyMNCYYTABIASWLY-UHFFFAOYSA-N
MW243.75 g/mol
LogP3.63
Rot. Bonds6

About 3-chloro-N-[(5-fluoro-2-methylphenyl)methyl]pentan-1-amine

3-chloro-N-[(5-fluoro-2-methylphenyl)methyl]pentan-1-amine (PubChem CID 105375279) has the molecular formula C13H19ClFN and a molecular weight of 243.75 g/mol. Its IUPAC name is 3-chloro-N-[(5-fluoro-2-methylphenyl)methyl]pentan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(5-fluoro-2-methylphenyl)methyl]pentan-1-amine
PubChem CID105375279
Molecular FormulaC13H19ClFN
Molecular Weight243.75 g/mol
Exact Mass243.12
IUPAC Name3-chloro-N-[(5-fluoro-2-methylphenyl)methyl]pentan-1-amine
SMILESCCC(Cl)CCNCc1cc(F)ccc1C
InChIInChI=1S/C13H19ClFN/c1-3-12(14)6-7-16-9-11-8-13(15)5-4-10(11)2/h4-5,8,12,16H,3,6-7,9H2,1-2H3
InChIKeyMNCYYTABIASWLY-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 ≤ 500243.75
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Mefenorex
CID 21777
Mefenorex Hydrochloride
CID 21776
N-Butylbenzylamine
CID 75467
2-Fluoro-N-methylbenzylamine
CID 2060842
N-(2-Chloroethyl)-N-ethyl-2-methylbenzylamine hydrochloride
CID 16757788
Benzenemethanamine, 3-fluoro-N-methyl-
CID 457577
Ethyl[(3-fluorophenyl)methyl]amine
CID 457578
Benzenemethanamine, 3-fluoro-N-(1-methylethyl)-
CID 457579
Benzenemethanamine, 2-chloro-N-ethyl-6-fluoro-
CID 3034945
N-Octylbenzenemethanamine
CID 15464
Methyl((2-methylphenyl)methyl)amine
CID 263103
1-(4-fluorophenyl)-N-methylmethanamine
CID 736860

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5-fluoro-2-methylphenyl)methyl]pentan-1-amine?
The IUPAC name of 3-chloro-N-[(5-fluoro-2-methylphenyl)methyl]pentan-1-amine (CID 105375279) is 3-chloro-N-[(5-fluoro-2-methylphenyl)methyl]pentan-1-amine.
What is the SMILES notation for 3-chloro-N-[(5-fluoro-2-methylphenyl)methyl]pentan-1-amine?
The canonical SMILES for 3-chloro-N-[(5-fluoro-2-methylphenyl)methyl]pentan-1-amine is CCC(Cl)CCNCc1cc(F)ccc1C.
What is the InChIKey of 3-chloro-N-[(5-fluoro-2-methylphenyl)methyl]pentan-1-amine?
The InChIKey is MNCYYTABIASWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN/c1-3-12(14)6-7-16-9-11-8-13(15)5-4-10(11)2/h4-5,8,12,16H,3,6-7,9H2,1-2H3.
What are the key properties of 3-chloro-N-[(5-fluoro-2-methylphenyl)methyl]pentan-1-amine?
3-chloro-N-[(5-fluoro-2-methylphenyl)methyl]pentan-1-amine has a molecular weight of 243.75 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-chloro-N-[(5-fluoro-2-methylphenyl)methyl]pentan-1-amine is sourced from PubChem (CID 105375279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).