(1S)-N-[(2,3-dimethylphenyl)methyl]-1-(3-fluorophenyl)ethanamine

C17H20FN — CID 81365032

IUPAC(1S)-N-[(2,3-dimethylphenyl)methyl]-1-(3-fluorophenyl)ethanamine
SMILESCc1cccc(CN[C@@H](C)c2cccc(F)c2)c1C
InChIInChI=1S/C17H20FN/c1-12-6-4-8-16(13(12)2)11-19-14(3)15-7-5-9-17(18)10-15/h4-10,14,19H,11H2,1-3H3/t14-/m0/s1
InChIKeyJLYDKOLUBFJTID-AWEZNQCLSA-N
MW257.35 g/mol
LogP4.29
Rot. Bonds4

About (1S)-N-[(2,3-dimethylphenyl)methyl]-1-(3-fluorophenyl)ethanamine

(1S)-N-[(2,3-dimethylphenyl)methyl]-1-(3-fluorophenyl)ethanamine (PubChem CID 81365032) has the molecular formula C17H20FN and a molecular weight of 257.35 g/mol. Its IUPAC name is (1S)-N-[(2,3-dimethylphenyl)methyl]-1-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(2,3-dimethylphenyl)methyl]-1-(3-fluorophenyl)ethanamine
PubChem CID81365032
Molecular FormulaC17H20FN
Molecular Weight257.35 g/mol
Exact Mass257.16
IUPAC Name(1S)-N-[(2,3-dimethylphenyl)methyl]-1-(3-fluorophenyl)ethanamine
SMILESCc1cccc(CN[C@@H](C)c2cccc(F)c2)c1C
InChIInChI=1S/C17H20FN/c1-12-6-4-8-16(13(12)2)11-19-14(3)15-7-5-9-17(18)10-15/h4-10,14,19H,11H2,1-3H3/t14-/m0/s1
InChIKeyJLYDKOLUBFJTID-AWEZNQCLSA-N
XLogP4.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-6-methylphenol
CID 103940654
N-[(2,3-dimethylphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 60960692
N-[(2,3-dichlorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43080559
N-[(5-chloro-2-fluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 115761361
4-fluoro-2-[[1-(3-fluorophenyl)ethylamino]methyl]phenol
CID 103947979
3-[(1S)-1-[(2,3-dimethylphenyl)methylamino]ethyl]-N-methylbenzenesulfonamide
CID 95178250
(1S)-N-[(2,3-dimethylphenyl)methyl]-1-pyridin-4-ylethanamine
CID 81406440
(1S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81365762
4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzene-1,2,3-triol
CID 107730910
4-[[1-(3-fluorophenyl)ethylamino]methyl]benzene-1,3-diol
CID 43205914
(1R)-1-(3-fluorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 81369930
2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258765

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2,3-dimethylphenyl)methyl]-1-(3-fluorophenyl)ethanamine?
The IUPAC name of (1S)-N-[(2,3-dimethylphenyl)methyl]-1-(3-fluorophenyl)ethanamine (CID 81365032) is (1S)-N-[(2,3-dimethylphenyl)methyl]-1-(3-fluorophenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(2,3-dimethylphenyl)methyl]-1-(3-fluorophenyl)ethanamine?
The canonical SMILES for (1S)-N-[(2,3-dimethylphenyl)methyl]-1-(3-fluorophenyl)ethanamine is Cc1cccc(CN[C@@H](C)c2cccc(F)c2)c1C.
What is the InChIKey of (1S)-N-[(2,3-dimethylphenyl)methyl]-1-(3-fluorophenyl)ethanamine?
The InChIKey is JLYDKOLUBFJTID-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20FN/c1-12-6-4-8-16(13(12)2)11-19-14(3)15-7-5-9-17(18)10-15/h4-10,14,19H,11H2,1-3H3/t14-/m0/s1.
What are the key properties of (1S)-N-[(2,3-dimethylphenyl)methyl]-1-(3-fluorophenyl)ethanamine?
(1S)-N-[(2,3-dimethylphenyl)methyl]-1-(3-fluorophenyl)ethanamine has a molecular weight of 257.35 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2,3-dimethylphenyl)methyl]-1-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 81365032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).