(2S)-2-(3-chlorophenyl)-2-(methylamino)acetonitrile

C9H9ClN2 — CID 28699729

IUPAC(2S)-2-(3-chlorophenyl)-2-(methylamino)acetonitrile
SMILESCN[C@H](C#N)c1cccc(Cl)c1
InChIInChI=1S/C9H9ClN2/c1-12-9(6-11)7-3-2-4-8(10)5-7/h2-5,9,12H,1H3/t9-/m1/s1
InChIKeyBONPJGBKCCVVSW-SECBINFHSA-N
MW180.64 g/mol
LogP2.12
Rot. Bonds2

About (2S)-2-(3-chlorophenyl)-2-(methylamino)acetonitrile

(2S)-2-(3-chlorophenyl)-2-(methylamino)acetonitrile (PubChem CID 28699729) has the molecular formula C9H9ClN2 and a molecular weight of 180.64 g/mol. Its IUPAC name is (2S)-2-(3-chlorophenyl)-2-(methylamino)acetonitrile.

Molecular Properties

Compound Name(2S)-2-(3-chlorophenyl)-2-(methylamino)acetonitrile
PubChem CID28699729
Molecular FormulaC9H9ClN2
Molecular Weight180.64 g/mol
Exact Mass180.05
IUPAC Name(2S)-2-(3-chlorophenyl)-2-(methylamino)acetonitrile
SMILESCN[C@H](C#N)c1cccc(Cl)c1
InChIInChI=1S/C9H9ClN2/c1-12-9(6-11)7-3-2-4-8(10)5-7/h2-5,9,12H,1H3/t9-/m1/s1
InChIKeyBONPJGBKCCVVSW-SECBINFHSA-N
XLogP2.12
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.64
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromophenyl)-2-(methylamino)acetonitrile
CID 43114986
2-(4-chlorophenyl)-2-(methylamino)acetonitrile;hydrochloride
CID 91664037
(2S)-2-(methylamino)-2-phenylacetonitrile
CID 28518542
(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile
CID 28899008
[(1R)-1-(3-chlorophenyl)ethyl]cyanamide
CID 81372417
(2R)-1,2-bis(3-chlorophenyl)-N,N'-dimethylethane-1,2-diamine
CID 166838557
[(3-chlorophenyl)-cyanomethyl]azanium chloride
CID 11206472
(2R)-2-(3-chlorophenyl)butanenitrile
CID 175457455
2-(2,4-dichlorophenyl)-2-(methylamino)acetonitrile
CID 43115042
2-(3-chloroanilino)-2-(3-methoxyphenyl)acetonitrile
CID 54887016
2-(3-chloroanilino)-2-(3-hydroxyphenyl)acetonitrile
CID 54887017
(2S)-2-(3-chlorophenyl)-3-oxobutanenitrile
CID 41137898

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chlorophenyl)-2-(methylamino)acetonitrile?
The IUPAC name of (2S)-2-(3-chlorophenyl)-2-(methylamino)acetonitrile (CID 28699729) is (2S)-2-(3-chlorophenyl)-2-(methylamino)acetonitrile.
What is the SMILES notation for (2S)-2-(3-chlorophenyl)-2-(methylamino)acetonitrile?
The canonical SMILES for (2S)-2-(3-chlorophenyl)-2-(methylamino)acetonitrile is CN[C@H](C#N)c1cccc(Cl)c1.
What is the InChIKey of (2S)-2-(3-chlorophenyl)-2-(methylamino)acetonitrile?
The InChIKey is BONPJGBKCCVVSW-SECBINFHSA-N. The full InChI is InChI=1S/C9H9ClN2/c1-12-9(6-11)7-3-2-4-8(10)5-7/h2-5,9,12H,1H3/t9-/m1/s1.
What are the key properties of (2S)-2-(3-chlorophenyl)-2-(methylamino)acetonitrile?
(2S)-2-(3-chlorophenyl)-2-(methylamino)acetonitrile has a molecular weight of 180.64 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chlorophenyl)-2-(methylamino)acetonitrile is sourced from PubChem (CID 28699729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).