(3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride

C12H17ClN2O2 — CID 171260571

IUPAC(3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride
SMILESCCOc1cc([C@H](N)CC#N)ccc1OC.Cl
InChIInChI=1S/C12H16N2O2.ClH/c1-3-16-12-8-9(10(14)6-7-13)4-5-11(12)15-2;/h4-5,8,10H,3,6,14H2,1-2H3;1H/t10-;/m1./s1
InChIKeyWXNPOKWPHDRCIR-HNCPQSOCSA-N
MW256.73 g/mol
LogP2.43
Rot. Bonds5

About (3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride

(3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride (PubChem CID 171260571) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is (3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride
PubChem CID171260571
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name(3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride
SMILESCCOc1cc([C@H](N)CC#N)ccc1OC.Cl
InChIInChI=1S/C12H16N2O2.ClH/c1-3-16-12-8-9(10(14)6-7-13)4-5-11(12)15-2;/h4-5,8,10H,3,6,14H2,1-2H3;1H/t10-;/m1./s1
InChIKeyWXNPOKWPHDRCIR-HNCPQSOCSA-N
XLogP2.43
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-ethoxy-4-methoxyphenyl)butanenitrile
CID 135293000
(1S)-1-(3-ethoxy-4-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171210799
(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171210798
(1S)-1-(3-ethoxy-4-methoxyphenyl)ethane-1,2-diamine
CID 66516767
(1S)-1-(3-ethoxy-4-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171230415
(3S)-3-amino-3-(3-hydroxy-4-methoxyphenyl)propanenitrile;hydrochloride
CID 171259831
(3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride
CID 171260112
(3R)-3-amino-3-(3-methoxy-4-methylphenyl)propanenitrile
CID 55270810
(1R)-1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 171210806
1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 22669266
(1R)-1-(4-ethoxy-3-methoxyphenyl)propan-1-amine;hydrochloride
CID 171212219
3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile
CID 55297807

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride?
The IUPAC name of (3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride (CID 171260571) is (3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride.
What is the SMILES notation for (3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride?
The canonical SMILES for (3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride is CCOc1cc([C@H](N)CC#N)ccc1OC.Cl.
What is the InChIKey of (3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride?
The InChIKey is WXNPOKWPHDRCIR-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H16N2O2.ClH/c1-3-16-12-8-9(10(14)6-7-13)4-5-11(12)15-2;/h4-5,8,10H,3,6,14H2,1-2H3;1H/t10-;/m1./s1.
What are the key properties of (3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride?
(3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride has a molecular weight of 256.73 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(3-ethoxy-4-methoxyphenyl)propanenitrile;hydrochloride is sourced from PubChem (CID 171260571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).