4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxybutan-2-amine

C13H19ClFNO — CID 106152583

IUPAC4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxybutan-2-amine
SMILESCOCC(CCCl)NCc1ccc(F)cc1C
InChIInChI=1S/C13H19ClFNO/c1-10-7-12(15)4-3-11(10)8-16-13(5-6-14)9-17-2/h3-4,7,13,16H,5-6,8-9H2,1-2H3
InChIKeyISWNPDQLLQAZHG-UHFFFAOYSA-N
MW259.75 g/mol
LogP2.87
Rot. Bonds7

About 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxybutan-2-amine

4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxybutan-2-amine (PubChem CID 106152583) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxybutan-2-amine.

Molecular Properties

Compound Name4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxybutan-2-amine
PubChem CID106152583
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxybutan-2-amine
SMILESCOCC(CCCl)NCc1ccc(F)cc1C
InChIInChI=1S/C13H19ClFNO/c1-10-7-12(15)4-3-11(10)8-16-13(5-6-14)9-17-2/h3-4,7,13,16H,5-6,8-9H2,1-2H3
InChIKeyISWNPDQLLQAZHG-UHFFFAOYSA-N
XLogP2.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxybutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-3-methoxypropan-2-amine
CID 106180822
N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65048786
3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol
CID 103793171
N-benzyl-4-chloro-1-methoxybutan-2-amine
CID 106152824
N-(4-chloro-1-methoxybutan-2-yl)-4-fluoro-2-hydroxybenzamide
CID 114151231
N-ethyl-4-(5-fluoro-2-methylphenyl)-1-methoxybutan-2-amine
CID 105372347
1-chloro-N-[(4-fluorophenyl)methyl]-3-methoxypropan-2-amine
CID 106180782
2-[(4-fluoro-2-methylphenyl)methylamino]propan-1-ol
CID 62135072
N-[(4-fluoro-2-methylphenyl)methyl]-4-methoxybutan-1-amine
CID 62134113
N-[(4-chloro-2-methylphenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 104854261
N-[(4-fluoro-2-methylphenyl)methyl]hexan-2-amine
CID 62201141
(1S)-N-[(4-fluoro-2-methylphenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 81398001

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxybutan-2-amine?
The IUPAC name of 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxybutan-2-amine (CID 106152583) is 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxybutan-2-amine.
What is the SMILES notation for 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxybutan-2-amine?
The canonical SMILES for 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxybutan-2-amine is COCC(CCCl)NCc1ccc(F)cc1C.
What is the InChIKey of 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxybutan-2-amine?
The InChIKey is ISWNPDQLLQAZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-10-7-12(15)4-3-11(10)8-16-13(5-6-14)9-17-2/h3-4,7,13,16H,5-6,8-9H2,1-2H3.
What are the key properties of 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxybutan-2-amine?
4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxybutan-2-amine has a molecular weight of 259.75 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-1-methoxybutan-2-amine is sourced from PubChem (CID 106152583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).