3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile

C11H11N3 — CID 130969797

IUPAC3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1[C@@H](N)CC#N
InChIInChI=1S/C11H11N3/c1-8-9(7-13)3-2-4-10(8)11(14)5-6-12/h2-4,11H,5,14H2,1H3/t11-/m0/s1
InChIKeyKEMVPTDWRQWZKG-NSHDSACASA-N
MW185.23 g/mol
LogP1.78
Rot. Bonds2

About 3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile

3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile (PubChem CID 130969797) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile
PubChem CID130969797
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC Name3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1[C@@H](N)CC#N
InChIInChI=1S/C11H11N3/c1-8-9(7-13)3-2-4-10(8)11(14)5-6-12/h2-4,11H,5,14H2,1H3/t11-/m0/s1
InChIKeyKEMVPTDWRQWZKG-NSHDSACASA-N
XLogP1.78
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1R)-1-aminobutyl]-2-methylbenzonitrile
CID 130606694
2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride
CID 171259902
3-[(1R)-1-amino-2-cyanoethyl]-2-hydroxybenzonitrile
CID 55262773
(3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile
CID 130632734
(3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile
CID 130649067
3-[(2S)-2-aminopropyl]-2-methylbenzonitrile
CID 99945744
(3S)-3-amino-3-(3-amino-2-methoxyphenyl)propanenitrile
CID 130616932
(3R)-3-amino-3-(2-fluorophenyl)propanenitrile;hydrochloride
CID 171260293
3-amino-3-(2-chloro-3-iodophenyl)propanenitrile
CID 130043829
(3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanenitrile;hydrochloride
CID 171260133
2-methyl-3-octan-2-ylbenzonitrile
CID 150838959
3-(aminomethyl)-2-methylbenzonitrile
CID 67666670

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile?
The IUPAC name of 3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile (CID 130969797) is 3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile is Cc1c(C#N)cccc1[C@@H](N)CC#N.
What is the InChIKey of 3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile?
The InChIKey is KEMVPTDWRQWZKG-NSHDSACASA-N. The full InChI is InChI=1S/C11H11N3/c1-8-9(7-13)3-2-4-10(8)11(14)5-6-12/h2-4,11H,5,14H2,1H3/t11-/m0/s1.
What are the key properties of 3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile?
3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile has a molecular weight of 185.23 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile is sourced from PubChem (CID 130969797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).