(1S)-1-(2-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine

C17H20ClNO — CID 81376878

IUPAC(1S)-1-(2-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine
SMILESCOc1ccc(CN[C@@H](C)c2ccccc2Cl)cc1C
InChIInChI=1S/C17H20ClNO/c1-12-10-14(8-9-17(12)20-3)11-19-13(2)15-6-4-5-7-16(15)18/h4-10,13,19H,11H2,1-3H3/t13-/m0/s1
InChIKeyBWRVNHSJRHZESB-ZDUSSCGKSA-N
MW289.81 g/mol
LogP4.51
Rot. Bonds5

About (1S)-1-(2-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine

(1S)-1-(2-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine (PubChem CID 81376878) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is (1S)-1-(2-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine
PubChem CID81376878
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name(1S)-1-(2-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine
SMILESCOc1ccc(CN[C@@H](C)c2ccccc2Cl)cc1C
InChIInChI=1S/C17H20ClNO/c1-12-10-14(8-9-17(12)20-3)11-19-13(2)15-6-4-5-7-16(15)18/h4-10,13,19H,11H2,1-3H3/t13-/m0/s1
InChIKeyBWRVNHSJRHZESB-ZDUSSCGKSA-N
XLogP4.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 65022718
N-[(3-chloro-4-methylphenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)ethanamine
CID 106816460
1-(2-chlorophenyl)-N-[(4-methylphenyl)methyl]ethanamine
CID 22483034
1-(2-chlorophenyl)-N-[(2,5-dimethoxyphenyl)methyl]ethanamine
CID 43080290
N-[(3-chloro-4-methoxyphenyl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride
CID 18357734
1-(3-fluorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine
CID 43233112
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 43217091
4-[[1-(2-chlorophenyl)ethylamino]methyl]benzene-1,2-diol
CID 43181373
1-(2-chlorophenyl)-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 22483271
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 78805239
2-methoxy-5-[[1-(2-methoxyphenyl)ethylamino]methyl]phenol
CID 43180902
2-methoxy-4-[[1-(2-methylphenyl)ethylamino]methyl]phenol
CID 43181528

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-(2-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine (CID 81376878) is (1S)-1-(2-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(2-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(2-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine is COc1ccc(CN[C@@H](C)c2ccccc2Cl)cc1C.
What is the InChIKey of (1S)-1-(2-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine?
The InChIKey is BWRVNHSJRHZESB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-12-10-14(8-9-17(12)20-3)11-19-13(2)15-6-4-5-7-16(15)18/h4-10,13,19H,11H2,1-3H3/t13-/m0/s1.
What are the key properties of (1S)-1-(2-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine?
(1S)-1-(2-chlorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine has a molecular weight of 289.81 g/mol, XLogP of 4.51, 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-[(4-methoxy-3-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 81376878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).