(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)propanenitrile;hydrochloride

C10H12Cl2N2O — CID 171260205

IUPAC(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)propanenitrile;hydrochloride
SMILESCOc1ccc(Cl)cc1[C@@H](N)CC#N.Cl
InChIInChI=1S/C10H11ClN2O.ClH/c1-14-10-3-2-7(11)6-8(10)9(13)4-5-12;/h2-3,6,9H,4,13H2,1H3;1H/t9-;/m0./s1
InChIKeySPUUTEZSPONZSR-FVGYRXGTSA-N
MW247.12 g/mol
LogP2.68
Rot. Bonds3

About (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)propanenitrile;hydrochloride

(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)propanenitrile;hydrochloride (PubChem CID 171260205) has the molecular formula C10H12Cl2N2O and a molecular weight of 247.12 g/mol. Its IUPAC name is (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)propanenitrile;hydrochloride
PubChem CID171260205
Molecular FormulaC10H12Cl2N2O
Molecular Weight247.12 g/mol
Exact Mass246.03
IUPAC Name(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)propanenitrile;hydrochloride
SMILESCOc1ccc(Cl)cc1[C@@H](N)CC#N.Cl
InChIInChI=1S/C10H11ClN2O.ClH/c1-14-10-3-2-7(11)6-8(10)9(13)4-5-12;/h2-3,6,9H,4,13H2,1H3;1H/t9-;/m0./s1
InChIKeySPUUTEZSPONZSR-FVGYRXGTSA-N
XLogP2.68
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(5-chloro-2-methoxyphenyl)propan-1-amine;hydrochloride
CID 171215023
(3S)-3-amino-3-(5-fluoro-2-methoxyphenyl)propanenitrile
CID 131016140
(2S)-2-amino-2-(5-chloro-2-methoxyphenyl)ethanol;hydrochloride
CID 171215057
2-chloro-1-(5-chloro-2-methoxyphenyl)ethanamine
CID 116937510
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride
CID 171260647
(1R)-1-(5-chloro-2-methoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171215027
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile
CID 130713953
(1S)-1-(5-chloro-2-methoxyphenyl)ethanamine;hydrochloride
CID 171234656
(1R)-1-(5-chloro-2-methoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313978
(1S)-1-(5-chloro-2-methoxyphenyl)-2-cyclopropylethanamine;hydrochloride
CID 171234667
(3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride
CID 171260133
2-(4-chloro-2-fluorophenyl)-1-(5-chloro-2-methoxyphenyl)ethanamine
CID 105055314

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)propanenitrile;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)propanenitrile;hydrochloride (CID 171260205) is (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)propanenitrile;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)propanenitrile;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)propanenitrile;hydrochloride is COc1ccc(Cl)cc1[C@@H](N)CC#N.Cl.
What is the InChIKey of (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)propanenitrile;hydrochloride?
The InChIKey is SPUUTEZSPONZSR-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H11ClN2O.ClH/c1-14-10-3-2-7(11)6-8(10)9(13)4-5-12;/h2-3,6,9H,4,13H2,1H3;1H/t9-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)propanenitrile;hydrochloride?
(3S)-3-amino-3-(5-chloro-2-methoxyphenyl)propanenitrile;hydrochloride has a molecular weight of 247.12 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(5-chloro-2-methoxyphenyl)propanenitrile;hydrochloride is sourced from PubChem (CID 171260205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).