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

C17H19ClFN — CID 63490378

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-3-phenylbutan-1-amine
SMILESCC(CCNCc1ccc(F)cc1Cl)c1ccccc1
InChIInChI=1S/C17H19ClFN/c1-13(14-5-3-2-4-6-14)9-10-20-12-15-7-8-16(19)11-17(15)18/h2-8,11,13,20H,9-10,12H2,1H3
InChIKeyXMJTWFJFYAGANY-UHFFFAOYSA-N
MW291.80 g/mol
LogP4.76
Rot. Bonds6

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

N-[(2-chloro-4-fluorophenyl)methyl]-3-phenylbutan-1-amine (PubChem CID 63490378) has the molecular formula C17H19ClFN and a molecular weight of 291.80 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-3-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-3-phenylbutan-1-amine
PubChem CID63490378
Molecular FormulaC17H19ClFN
Molecular Weight291.80 g/mol
Exact Mass291.12
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-3-phenylbutan-1-amine
SMILESCC(CCNCc1ccc(F)cc1Cl)c1ccccc1
InChIInChI=1S/C17H19ClFN/c1-13(14-5-3-2-4-6-14)9-10-20-12-15-7-8-16(19)11-17(15)18/h2-8,11,13,20H,9-10,12H2,1H3
InChIKeyXMJTWFJFYAGANY-UHFFFAOYSA-N
XLogP4.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 54.76
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-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol
CID 64913736
2-[(2-chloro-4-fluorophenyl)methylamino]-1-phenylethanol
CID 43393572
N-[(2-chloro-4-methylphenyl)methyl]-2-phenylpropan-1-amine
CID 106863140
N-[(2-chloro-4-fluorophenyl)methyl]-7-methyloctan-1-amine
CID 103604958
N-[(2,4-dimethylphenyl)methyl]-3-phenylbutan-1-amine
CID 63462083
3-phenyl-N-[(2,4,5-trimethylphenyl)methyl]butan-1-amine
CID 63462579
N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 103605736
N-[(3-chlorophenyl)methyl]-3-phenylbutan-1-amine
CID 63477151
N-[(3-bromo-5-fluorophenyl)methyl]-3-phenylbutan-1-amine
CID 79710629
N-[(2-chloro-4-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757713
N-[(2-ethoxyphenyl)methyl]-3-phenylbutan-1-amine
CID 62403359
N-[[2-[(2-chloro-4-fluorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-3-methylbutan-1-amine
CID 124825930

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-3-phenylbutan-1-amine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-3-phenylbutan-1-amine (CID 63490378) is N-[(2-chloro-4-fluorophenyl)methyl]-3-phenylbutan-1-amine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-3-phenylbutan-1-amine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-3-phenylbutan-1-amine is CC(CCNCc1ccc(F)cc1Cl)c1ccccc1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-3-phenylbutan-1-amine?
The InChIKey is XMJTWFJFYAGANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN/c1-13(14-5-3-2-4-6-14)9-10-20-12-15-7-8-16(19)11-17(15)18/h2-8,11,13,20H,9-10,12H2,1H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-3-phenylbutan-1-amine?
N-[(2-chloro-4-fluorophenyl)methyl]-3-phenylbutan-1-amine has a molecular weight of 291.80 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-3-phenylbutan-1-amine is sourced from PubChem (CID 63490378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).