(1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine

C16H17ClFNO — CID 104791978

IUPAC(1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CN[C@@H](C)c2ccccc2Cl)c1F
InChIInChI=1S/C16H17ClFNO/c1-11(13-7-3-4-8-14(13)17)19-10-12-6-5-9-15(20-2)16(12)18/h3-9,11,19H,10H2,1-2H3/t11-/m0/s1
InChIKeyOIMJTDBEMKEXIV-NSHDSACASA-N
MW293.77 g/mol
LogP4.34
Rot. Bonds5

About (1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine

(1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine (PubChem CID 104791978) has the molecular formula C16H17ClFNO and a molecular weight of 293.77 g/mol. Its IUPAC name is (1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
PubChem CID104791978
Molecular FormulaC16H17ClFNO
Molecular Weight293.77 g/mol
Exact Mass293.10
IUPAC Name(1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CN[C@@H](C)c2ccccc2Cl)c1F
InChIInChI=1S/C16H17ClFNO/c1-11(13-7-3-4-8-14(13)17)19-10-12-6-5-9-15(20-2)16(12)18/h3-9,11,19H,10H2,1-2H3/t11-/m0/s1
InChIKeyOIMJTDBEMKEXIV-NSHDSACASA-N
XLogP4.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-2-fluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 115695829
(1S)-1-(2-chlorophenyl)-N-[(2,3-difluorophenyl)methyl]ethanamine
CID 81377742
(1R)-N-[(2,3-difluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 81396656
(1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 102615853
1-(4-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791683
(1R)-1-(2-chlorophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine
CID 81375155
(1R)-1-(3-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791968
4-chloro-N-[(2-fluoro-3-methoxyphenyl)methyl]butan-2-amine
CID 104794935
1-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 43177778
1-(2-chlorophenyl)-N-[(2,5-dimethoxyphenyl)methyl]ethanamine
CID 43080290
1-(2-chlorophenyl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine;hydrochloride
CID 47008256
1-(4-ethylphenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791622

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine (CID 104791978) is (1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine is COc1cccc(CN[C@@H](C)c2ccccc2Cl)c1F.
What is the InChIKey of (1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine?
The InChIKey is OIMJTDBEMKEXIV-NSHDSACASA-N. The full InChI is InChI=1S/C16H17ClFNO/c1-11(13-7-3-4-8-14(13)17)19-10-12-6-5-9-15(20-2)16(12)18/h3-9,11,19H,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine?
(1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine has a molecular weight of 293.77 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 104791978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).