(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-(2-methylphenyl)acetonitrile;hydrochloride

C18H21ClN2O — CID 53467449

IUPAC(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-(2-methylphenyl)acetonitrile;hydrochloride
SMILESCOc1ccc([C@H](C)N[C@H](C#N)c2ccccc2C)cc1.Cl
InChIInChI=1S/C18H20N2O.ClH/c1-13-6-4-5-7-17(13)18(12-19)20-14(2)15-8-10-16(21-3)11-9-15;/h4-11,14,18,20H,1-3H3;1H/t14-,18+;/m0./s1
InChIKeyZOIHGKDIBUYPOE-QLOBERJESA-N
MW316.83 g/mol
LogP4.34
Rot. Bonds5

About (2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-(2-methylphenyl)acetonitrile;hydrochloride

(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-(2-methylphenyl)acetonitrile;hydrochloride (PubChem CID 53467449) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-(2-methylphenyl)acetonitrile;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-(2-methylphenyl)acetonitrile;hydrochloride
PubChem CID53467449
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-(2-methylphenyl)acetonitrile;hydrochloride
SMILESCOc1ccc([C@H](C)N[C@H](C#N)c2ccccc2C)cc1.Cl
InChIInChI=1S/C18H20N2O.ClH/c1-13-6-4-5-7-17(13)18(12-19)20-14(2)15-8-10-16(21-3)11-9-15;/h4-11,14,18,20H,1-3H3;1H/t14-,18+;/m0./s1
InChIKeyZOIHGKDIBUYPOE-QLOBERJESA-N
XLogP4.34
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methoxyphenyl)-2-[[(1S)-1-phenylethyl]amino]acetonitrile;hydrochloride
CID 11845550
(2R)-2-[bis(4-methoxyphenyl)methylamino]-2-phenylacetonitrile
CID 101059199
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]ethanamine
CID 12644064
(2S)-2-anilino-2-(4-methoxyphenyl)acetonitrile
CID 899635
N-[1-(2-bromophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine
CID 43680054
(1S)-N-[1-(2-bromophenyl)ethyl]-1-(4-methoxyphenyl)ethanamine
CID 81371563
4-[1-[[(1R)-1-(2-methylphenyl)ethyl]amino]ethyl]benzonitrile
CID 81373534
(2R)-2-(2-bromophenyl)-2-[[(1S)-1-phenylethyl]amino]acetonitrile
CID 10545906
(4-methoxyphenyl)-(2-methylphenyl)methanamine
CID 24688459
N-[(S)-cyano-(2-methylphenyl)methyl]-2,5-dimethoxybenzamide
CID 95769630
1-(3-methoxyphenyl)-N-[(1S)-1-(2-methylphenyl)ethyl]ethanamine
CID 81374819
(1R)-1-(3-methoxyphenyl)-N-[1-(2-methylphenyl)ethyl]ethanamine
CID 81376128

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-(2-methylphenyl)acetonitrile;hydrochloride?
The IUPAC name of (2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-(2-methylphenyl)acetonitrile;hydrochloride (CID 53467449) is (2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-(2-methylphenyl)acetonitrile;hydrochloride.
What is the SMILES notation for (2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-(2-methylphenyl)acetonitrile;hydrochloride?
The canonical SMILES for (2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-(2-methylphenyl)acetonitrile;hydrochloride is COc1ccc([C@H](C)N[C@H](C#N)c2ccccc2C)cc1.Cl.
What is the InChIKey of (2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-(2-methylphenyl)acetonitrile;hydrochloride?
The InChIKey is ZOIHGKDIBUYPOE-QLOBERJESA-N. The full InChI is InChI=1S/C18H20N2O.ClH/c1-13-6-4-5-7-17(13)18(12-19)20-14(2)15-8-10-16(21-3)11-9-15;/h4-11,14,18,20H,1-3H3;1H/t14-,18+;/m0./s1.
What are the key properties of (2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-(2-methylphenyl)acetonitrile;hydrochloride?
(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-(2-methylphenyl)acetonitrile;hydrochloride has a molecular weight of 316.83 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-(2-methylphenyl)acetonitrile;hydrochloride is sourced from PubChem (CID 53467449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).