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

C16H25ClFN — CID 103040989

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine
SMILESCCCNCC(Cc1ccc(F)c(Cl)c1)CC(C)C
InChIInChI=1S/C16H25ClFN/c1-4-7-19-11-14(8-12(2)3)9-13-5-6-16(18)15(17)10-13/h5-6,10,12,14,19H,4,7-9,11H2,1-3H3
InChIKeyBYSDXWBWSCCBHN-UHFFFAOYSA-N
MW285.83 g/mol
LogP4.68
Rot. Bonds8

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

2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine (PubChem CID 103040989) has the molecular formula C16H25ClFN and a molecular weight of 285.83 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine
PubChem CID103040989
Molecular FormulaC16H25ClFN
Molecular Weight285.83 g/mol
Exact Mass285.17
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine
SMILESCCCNCC(Cc1ccc(F)c(Cl)c1)CC(C)C
InChIInChI=1S/C16H25ClFN/c1-4-7-19-11-14(8-12(2)3)9-13-5-6-16(18)15(17)10-13/h5-6,10,12,14,19H,4,7-9,11H2,1-3H3
InChIKeyBYSDXWBWSCCBHN-UHFFFAOYSA-N
XLogP4.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.83
LogP ≤ 54.68
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

2-[(3,4-difluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine
CID 82930933
2-[(3,5-difluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine
CID 105408024
2-[(3-chloro-4-fluorophenyl)methyl]-N-propan-2-ylbutan-1-amine
CID 103041008
1-(3-chloro-4-fluorophenyl)-3-methyl-N-propylbutan-2-amine
CID 103039834
1-(3-chloro-4-fluorophenyl)-4-methylpentan-2-ol
CID 103039007
2-[(3-bromo-4-fluorophenyl)methyl]-N-propylpentan-1-amine
CID 55197357
N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylbutan-1-amine
CID 62537604
N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethylheptan-4-amine
CID 63478552
4-(3-chloro-4-fluorophenyl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 103042327
2-[(3-chloro-4-fluorophenyl)methyl]pentan-1-ol
CID 103041973
3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 103041034
2-[(3,4-difluorophenyl)methyl]-3-methyl-N-propylbutan-1-amine
CID 82930838

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine (CID 103040989) is 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine is CCCNCC(Cc1ccc(F)c(Cl)c1)CC(C)C.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine?
The InChIKey is BYSDXWBWSCCBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClFN/c1-4-7-19-11-14(8-12(2)3)9-13-5-6-16(18)15(17)10-13/h5-6,10,12,14,19H,4,7-9,11H2,1-3H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine?
2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine has a molecular weight of 285.83 g/mol, XLogP of 4.68, 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]-4-methyl-N-propylpentan-1-amine is sourced from PubChem (CID 103040989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).