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

C17H19ClN2O — CID 11845550

IUPAC2-(4-methoxyphenyl)-2-[[(1S)-1-phenylethyl]amino]acetonitrile;hydrochloride
SMILESCOc1ccc(C(C#N)N[C@@H](C)c2ccccc2)cc1.Cl
InChIInChI=1S/C17H18N2O.ClH/c1-13(14-6-4-3-5-7-14)19-17(12-18)15-8-10-16(20-2)11-9-15;/h3-11,13,17,19H,1-2H3;1H/t13-,17?;/m0./s1
InChIKeyROXLDYCEMRVUNO-QLVYJNRTSA-N
MW302.81 g/mol
LogP4.03
Rot. Bonds5

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

2-(4-methoxyphenyl)-2-[[(1S)-1-phenylethyl]amino]acetonitrile;hydrochloride (PubChem CID 11845550) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-[[(1S)-1-phenylethyl]amino]acetonitrile;hydrochloride.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-[[(1S)-1-phenylethyl]amino]acetonitrile;hydrochloride
PubChem CID11845550
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name2-(4-methoxyphenyl)-2-[[(1S)-1-phenylethyl]amino]acetonitrile;hydrochloride
SMILESCOc1ccc(C(C#N)N[C@@H](C)c2ccccc2)cc1.Cl
InChIInChI=1S/C17H18N2O.ClH/c1-13(14-6-4-3-5-7-14)19-17(12-18)15-8-10-16(20-2)11-9-15;/h3-11,13,17,19H,1-2H3;1H/t13-,17?;/m0./s1
InChIKeyROXLDYCEMRVUNO-QLVYJNRTSA-N
XLogP4.03
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[bis(4-methoxyphenyl)methylamino]-2-phenylacetonitrile
CID 101059199
(2S)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-(2-methylphenyl)acetonitrile;hydrochloride
CID 53467449
(2S)-2-anilino-2-(4-methoxyphenyl)acetonitrile
CID 899635
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]ethanamine
CID 12644064
2-(1-phenylethylamino)-2-(3-propan-2-yloxyphenyl)acetonitrile
CID 84817250
3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2-phenylpropanenitrile
CID 81368483
(1S,2R)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-1-phenylpropan-1-ol
CID 118706367
3-[1-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]ethyl]benzonitrile
CID 81367263
(2S)-2-[1-(4-methoxyphenyl)ethylamino]-2-phenylethanol
CID 103784104
2-(4-methoxyphenyl)-2-(1-phenylethylamino)acetic acid
CID 82344765
(2S)-2-(4-methoxyphenyl)-2-(2-phenylethylamino)acetonitrile
CID 28699549
(2S)-2-(2-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile
CID 936869

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-[[(1S)-1-phenylethyl]amino]acetonitrile;hydrochloride?
The IUPAC name of 2-(4-methoxyphenyl)-2-[[(1S)-1-phenylethyl]amino]acetonitrile;hydrochloride (CID 11845550) is 2-(4-methoxyphenyl)-2-[[(1S)-1-phenylethyl]amino]acetonitrile;hydrochloride.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-[[(1S)-1-phenylethyl]amino]acetonitrile;hydrochloride?
The canonical SMILES for 2-(4-methoxyphenyl)-2-[[(1S)-1-phenylethyl]amino]acetonitrile;hydrochloride is COc1ccc(C(C#N)N[C@@H](C)c2ccccc2)cc1.Cl.
What is the InChIKey of 2-(4-methoxyphenyl)-2-[[(1S)-1-phenylethyl]amino]acetonitrile;hydrochloride?
The InChIKey is ROXLDYCEMRVUNO-QLVYJNRTSA-N. The full InChI is InChI=1S/C17H18N2O.ClH/c1-13(14-6-4-3-5-7-14)19-17(12-18)15-8-10-16(20-2)11-9-15;/h3-11,13,17,19H,1-2H3;1H/t13-,17?;/m0./s1.
What are the key properties of 2-(4-methoxyphenyl)-2-[[(1S)-1-phenylethyl]amino]acetonitrile;hydrochloride?
2-(4-methoxyphenyl)-2-[[(1S)-1-phenylethyl]amino]acetonitrile;hydrochloride has a molecular weight of 302.81 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-[[(1S)-1-phenylethyl]amino]acetonitrile;hydrochloride is sourced from PubChem (CID 11845550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).