4-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]butan-2-amine

C12H17ClFNO — CID 104794935

IUPAC4-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]butan-2-amine
SMILESCOc1cccc(CNC(C)CCCl)c1F
InChIInChI=1S/C12H17ClFNO/c1-9(6-7-13)15-8-10-4-3-5-11(16-2)12(10)14/h3-5,9,15H,6-8H2,1-2H3
InChIKeyWMTDUHDURIPVPO-UHFFFAOYSA-N
MW245.72 g/mol
LogP2.94
Rot. Bonds6

About 4-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]butan-2-amine

4-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]butan-2-amine (PubChem CID 104794935) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 4-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]butan-2-amine
PubChem CID104794935
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name4-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]butan-2-amine
SMILESCOc1cccc(CNC(C)CCCl)c1F
InChIInChI=1S/C12H17ClFNO/c1-9(6-7-13)15-8-10-4-3-5-11(16-2)12(10)14/h3-5,9,15H,6-8H2,1-2H3
InChIKeyWMTDUHDURIPVPO-UHFFFAOYSA-N
XLogP2.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]butan-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

N-[(2-fluoro-3-methoxyphenyl)methyl]hexan-2-amine
CID 113453549
(1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791978
2-[(2-fluoro-3-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 104791915
1-(4-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791683
N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine
CID 89169985
N-[(2-fluoro-3-methoxyphenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 104791634
(1R)-1-(3-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791968
(1R)-N-[(2,3-difluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 81396656
1-(4-ethylphenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791622
N-[(2-fluoro-3-methoxyphenyl)methyl]pent-1-yn-3-amine
CID 106229407
1-(2-fluoro-3-methoxyphenyl)-N,5-dimethylhexan-3-amine
CID 104792687
4-chloro-N-[(2,6-difluorophenyl)methyl]butan-2-amine
CID 114934206

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]butan-2-amine?
The IUPAC name of 4-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]butan-2-amine (CID 104794935) is 4-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]butan-2-amine.
What is the SMILES notation for 4-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]butan-2-amine?
The canonical SMILES for 4-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]butan-2-amine is COc1cccc(CNC(C)CCCl)c1F.
What is the InChIKey of 4-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]butan-2-amine?
The InChIKey is WMTDUHDURIPVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-9(6-7-13)15-8-10-4-3-5-11(16-2)12(10)14/h3-5,9,15H,6-8H2,1-2H3.
What are the key properties of 4-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]butan-2-amine?
4-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]butan-2-amine has a molecular weight of 245.72 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]butan-2-amine is sourced from PubChem (CID 104794935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).