(1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine

C16H17ClFNO — CID 102615853

IUPAC(1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine
SMILESCOc1ccccc1[C@H](C)NCc1cc(F)ccc1Cl
InChIInChI=1S/C16H17ClFNO/c1-11(14-5-3-4-6-16(14)20-2)19-10-12-9-13(18)7-8-15(12)17/h3-9,11,19H,10H2,1-2H3/t11-/m0/s1
InChIKeyIIWGPUSVBWKYIQ-NSHDSACASA-N
MW293.77 g/mol
LogP4.34
Rot. Bonds5

About (1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine

(1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine (PubChem CID 102615853) has the molecular formula C16H17ClFNO and a molecular weight of 293.77 g/mol. Its IUPAC name is (1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine
PubChem CID102615853
Molecular FormulaC16H17ClFNO
Molecular Weight293.77 g/mol
Exact Mass293.10
IUPAC Name(1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine
SMILESCOc1ccccc1[C@H](C)NCc1cc(F)ccc1Cl
InChIInChI=1S/C16H17ClFNO/c1-11(14-5-3-4-6-16(14)20-2)19-10-12-9-13(18)7-8-15(12)17/h3-9,11,19H,10H2,1-2H3/t11-/m0/s1
InChIKeyIIWGPUSVBWKYIQ-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

(1R)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 102615848
(1S)-N-[(4-fluoro-2-methylphenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 81398001
(1R)-N-[(2-bromo-4-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 81386984
(1S)-1-(2-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791978
N-[(3-chloro-2-fluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 115695829
4-fluoro-2-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 107904601
4-fluoro-2-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]benzonitrile
CID 107904599
(1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 102615845
1-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 43177778
(1R)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 81377900
N-[(2,4-difluorophenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 43728649
(1R)-N-[(2,3-difluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 81396656

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine?
The IUPAC name of (1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine (CID 102615853) is (1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine?
The canonical SMILES for (1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine is COc1ccccc1[C@H](C)NCc1cc(F)ccc1Cl.
What is the InChIKey of (1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine?
The InChIKey is IIWGPUSVBWKYIQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H17ClFNO/c1-11(14-5-3-4-6-16(14)20-2)19-10-12-9-13(18)7-8-15(12)17/h3-9,11,19H,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine?
(1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(2-methoxyphenyl)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)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine is sourced from PubChem (CID 102615853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).