(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile

C9H8Cl2N2 — CID 28899008

IUPAC(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile
SMILESCN[C@H](C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl2N2/c1-13-9(5-12)6-2-3-7(10)8(11)4-6/h2-4,9,13H,1H3/t9-/m1/s1
InChIKeyQTCGYGMHAOBASQ-SECBINFHSA-N
MW215.08 g/mol
LogP2.78
Rot. Bonds2

About (2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile

(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile (PubChem CID 28899008) has the molecular formula C9H8Cl2N2 and a molecular weight of 215.08 g/mol. Its IUPAC name is (2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile.

Molecular Properties

Compound Name(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile
PubChem CID28899008
Molecular FormulaC9H8Cl2N2
Molecular Weight215.08 g/mol
Exact Mass214.01
IUPAC Name(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile
SMILESCN[C@H](C#N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl2N2/c1-13-9(5-12)6-2-3-7(10)8(11)4-6/h2-4,9,13H,1H3/t9-/m1/s1
InChIKeyQTCGYGMHAOBASQ-SECBINFHSA-N
XLogP2.78
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.08
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-2-(methylamino)acetonitrile;hydrochloride
CID 91664037
2-(3-chloro-4-ethoxyphenyl)-2-(methylamino)acetonitrile
CID 116955010
(2S)-2-(3-chlorophenyl)-2-(methylamino)acetonitrile
CID 28699729
2-(3,4-dichlorophenyl)-2-(2-methylanilino)acetonitrile
CID 54887307
2-(cyclopentylamino)-2-(3,4-dichlorophenyl)acetonitrile
CID 54894364
2-(4-iodophenyl)-2-(methylamino)acetonitrile
CID 130518215
(3,4-dichlorophenyl)-(methylamino)methanethiol
CID 116954570
1-[(3,4-dichlorophenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile
CID 116958075
(2S)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082279
(2R)-2-amino-2-(3,4-dichlorophenyl)acetonitrile
CID 30082276
(2S)-2-(methylamino)-2-phenylacetonitrile
CID 28518542
1-(2,6-dichlorophenyl)-1-(3,4-dichlorophenyl)-N-methylmethanamine
CID 43486543

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile?
The IUPAC name of (2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile (CID 28899008) is (2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile.
What is the SMILES notation for (2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile?
The canonical SMILES for (2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile is CN[C@H](C#N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile?
The InChIKey is QTCGYGMHAOBASQ-SECBINFHSA-N. The full InChI is InChI=1S/C9H8Cl2N2/c1-13-9(5-12)6-2-3-7(10)8(11)4-6/h2-4,9,13H,1H3/t9-/m1/s1.
What are the key properties of (2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile?
(2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile has a molecular weight of 215.08 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dichlorophenyl)-2-(methylamino)acetonitrile is sourced from PubChem (CID 28899008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).