2-[(3-chloro-4-fluorophenyl)methyl]-N-propylpentan-1-amine

C15H23ClFN — CID 103040996

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-N-propylpentan-1-amine
SMILESCCCNCC(CCC)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H23ClFN/c1-3-5-13(11-18-8-4-2)9-12-6-7-15(17)14(16)10-12/h6-7,10,13,18H,3-5,8-9,11H2,1-2H3
InChIKeyJKDICPXVZHPUOB-UHFFFAOYSA-N
MW271.81 g/mol
LogP4.44
Rot. Bonds8

About 2-[(3-chloro-4-fluorophenyl)methyl]-N-propylpentan-1-amine

2-[(3-chloro-4-fluorophenyl)methyl]-N-propylpentan-1-amine (PubChem CID 103040996) has the molecular formula C15H23ClFN and a molecular weight of 271.81 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-N-propylpentan-1-amine.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-N-propylpentan-1-amine
PubChem CID103040996
Molecular FormulaC15H23ClFN
Molecular Weight271.81 g/mol
Exact Mass271.15
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-N-propylpentan-1-amine
SMILESCCCNCC(CCC)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H23ClFN/c1-3-5-13(11-18-8-4-2)9-12-6-7-15(17)14(16)10-12/h6-7,10,13,18H,3-5,8-9,11H2,1-2H3
InChIKeyJKDICPXVZHPUOB-UHFFFAOYSA-N
XLogP4.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 54.44
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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-N-propylpentan-1-amine?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-N-propylpentan-1-amine (CID 103040996) is 2-[(3-chloro-4-fluorophenyl)methyl]-N-propylpentan-1-amine.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-N-propylpentan-1-amine?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-N-propylpentan-1-amine is CCCNCC(CCC)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-N-propylpentan-1-amine?
The InChIKey is JKDICPXVZHPUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClFN/c1-3-5-13(11-18-8-4-2)9-12-6-7-15(17)14(16)10-12/h6-7,10,13,18H,3-5,8-9,11H2,1-2H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-N-propylpentan-1-amine?
2-[(3-chloro-4-fluorophenyl)methyl]-N-propylpentan-1-amine has a molecular weight of 271.81 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-N-propylpentan-1-amine is sourced from PubChem (CID 103040996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).