(1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine

C16H17ClFNO — CID 102615845

IUPAC(1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc([C@H](C)NCc2cc(F)ccc2Cl)c1
InChIInChI=1S/C16H17ClFNO/c1-11(12-4-3-5-15(9-12)20-2)19-10-13-8-14(18)6-7-16(13)17/h3-9,11,19H,10H2,1-2H3/t11-/m0/s1
InChIKeyKUJGNKRZOJPRLM-NSHDSACASA-N
MW293.77 g/mol
LogP4.34
Rot. Bonds5

About (1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine

(1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine (PubChem CID 102615845) 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-(3-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
PubChem CID102615845
Molecular FormulaC16H17ClFNO
Molecular Weight293.77 g/mol
Exact Mass293.10
IUPAC Name(1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc([C@H](C)NCc2cc(F)ccc2Cl)c1
InChIInChI=1S/C16H17ClFNO/c1-11(12-4-3-5-15(9-12)20-2)19-10-13-8-14(18)6-7-16(13)17/h3-9,11,19H,10H2,1-2H3/t11-/m0/s1
InChIKeyKUJGNKRZOJPRLM-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-[(5-fluoro-2-methylphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 105371258
(1S)-N-[(2,4-difluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81375876
(1R)-N-[(2-chloro-3-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 103954655
(1S)-N-[(2,4-dichlorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376151
(1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 102615853
(1R)-N-[(2-chloro-5-fluorophenyl)methyl]-1-pyridin-3-ylethanamine
CID 102615860
(1S)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376672
N-[(2,4-dimethoxyphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43182657
(1R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376275
(1R)-N-[(2,3-difluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376568
(1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 102615832
(1S)-N-[(2,6-difluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376003

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine?
The IUPAC name of (1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine (CID 102615845) is (1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine?
The canonical SMILES for (1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine is COc1cccc([C@H](C)NCc2cc(F)ccc2Cl)c1.
What is the InChIKey of (1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine?
The InChIKey is KUJGNKRZOJPRLM-NSHDSACASA-N. The full InChI is InChI=1S/C16H17ClFNO/c1-11(12-4-3-5-15(9-12)20-2)19-10-13-8-14(18)6-7-16(13)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-(3-methoxyphenyl)ethanamine?
(1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(3-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-(3-methoxyphenyl)ethanamine is sourced from PubChem (CID 102615845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).