(1S)-1-[2-[(3-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine

C16H17ClFNO — CID 103037859

IUPAC(1S)-1-[2-[(3-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine
SMILESCc1ccc(OCc2ccc(F)c(Cl)c2)c([C@H](C)N)c1
InChIInChI=1S/C16H17ClFNO/c1-10-3-6-16(13(7-10)11(2)19)20-9-12-4-5-15(18)14(17)8-12/h3-8,11H,9,19H2,1-2H3/t11-/m0/s1
InChIKeyVNCCVFSHAOPCSZ-NSHDSACASA-N
MW293.77 g/mol
LogP4.39
Rot. Bonds4

About (1S)-1-[2-[(3-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine

(1S)-1-[2-[(3-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine (PubChem CID 103037859) has the molecular formula C16H17ClFNO and a molecular weight of 293.77 g/mol. Its IUPAC name is (1S)-1-[2-[(3-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-[(3-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine
PubChem CID103037859
Molecular FormulaC16H17ClFNO
Molecular Weight293.77 g/mol
Exact Mass293.10
IUPAC Name(1S)-1-[2-[(3-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine
SMILESCc1ccc(OCc2ccc(F)c(Cl)c2)c([C@H](C)N)c1
InChIInChI=1S/C16H17ClFNO/c1-10-3-6-16(13(7-10)11(2)19)20-9-12-4-5-15(18)14(17)8-12/h3-8,11H,9,19H2,1-2H3/t11-/m0/s1
InChIKeyVNCCVFSHAOPCSZ-NSHDSACASA-N
XLogP4.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[2-[(3-bromo-4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine
CID 78936734
1-[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]ethanamine
CID 43505054
1-[5-chloro-2-[(4-chloro-3-fluorophenyl)methoxy]phenyl]ethanamine
CID 107879124
5-[[2-(1-aminoethyl)-4-methylphenoxy]methyl]-2-fluorobenzonitrile
CID 107878947
1-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]ethanamine
CID 63499414
2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methoxy]-4-methylbenzene
CID 103038481
1-[2-[(3-fluorophenyl)methoxy]-5-methylphenyl]ethanamine
CID 43504983
(1S)-1-[2-[(4-ethylphenyl)methoxy]-5-methylphenyl]ethanamine
CID 78936783
(1S)-1-[2-[(3,5-dimethylphenyl)methoxy]-5-methylphenyl]ethanamine
CID 78936431
(1S)-1-[5-chloro-2-[(3,4-dimethylphenyl)methoxy]phenyl]ethanamine
CID 78932855
(1S)-1-[5-chloro-2-[(3-chloro-4-fluorophenyl)methoxy]phenyl]ethanol
CID 103038370
(1R)-1-[2-[(2,5-difluorophenyl)methoxy]-5-methylphenyl]ethanamine
CID 63367183

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[(3-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine?
The IUPAC name of (1S)-1-[2-[(3-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine (CID 103037859) is (1S)-1-[2-[(3-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-[(3-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine?
The canonical SMILES for (1S)-1-[2-[(3-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine is Cc1ccc(OCc2ccc(F)c(Cl)c2)c([C@H](C)N)c1.
What is the InChIKey of (1S)-1-[2-[(3-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine?
The InChIKey is VNCCVFSHAOPCSZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H17ClFNO/c1-10-3-6-16(13(7-10)11(2)19)20-9-12-4-5-15(18)14(17)8-12/h3-8,11H,9,19H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-[2-[(3-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine?
(1S)-1-[2-[(3-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine has a molecular weight of 293.77 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[(3-chloro-4-fluorophenyl)methoxy]-5-methylphenyl]ethanamine is sourced from PubChem (CID 103037859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).