4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile

C11H14N2O — CID 106932815

IUPAC4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
SMILESC[C@H](O)CN(C)c1ccc(C#N)cc1
InChIInChI=1S/C11H14N2O/c1-9(14)8-13(2)11-5-3-10(7-12)4-6-11/h3-6,9,14H,8H2,1-2H3/t9-/m0/s1
InChIKeyWUALUQVNRTWSEE-VIFPVBQESA-N
MW190.25 g/mol
LogP1.38
Rot. Bonds3

About 4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile

4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile (PubChem CID 106932815) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
PubChem CID106932815
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
SMILESC[C@H](O)CN(C)c1ccc(C#N)cc1
InChIInChI=1S/C11H14N2O/c1-9(14)8-13(2)11-5-3-10(7-12)4-6-11/h3-6,9,14H,8H2,1-2H3/t9-/m0/s1
InChIKeyWUALUQVNRTWSEE-VIFPVBQESA-N
XLogP1.38
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-hydroxy-4-(methylamino)butyl]-methylamino]benzonitrile
CID 112514381
4-[2-(4-cyano-N-methylanilino)ethyl-methylamino]benzonitrile
CID 46837999
4-[1-hydroxy-2-(N-methylanilino)ethyl]benzonitrile
CID 43288570
2-amino-3-(4-cyano-N-methylanilino)propanoic acid
CID 65475959
ethyl 3-(4-cyano-N-methylanilino)-2-methylpropanoate
CID 62980813
4-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 10261613
(2R)-1-(N-methylanilino)propan-2-ol
CID 39236034
3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 62332966
propan-2-yl 2-(4-cyano-N-methylanilino)acetate
CID 62971958
1-[4-[(1R)-1-aminoethyl]-N-methylanilino]propan-2-ol
CID 78935182
2-(4-cyano-N-methylanilino)propanoic acid
CID 62638661
4-(2-hydroxypropyl)benzonitrile
CID 66671297

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile?
The IUPAC name of 4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile (CID 106932815) is 4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile.
What is the SMILES notation for 4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile?
The canonical SMILES for 4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile is C[C@H](O)CN(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile?
The InChIKey is WUALUQVNRTWSEE-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O/c1-9(14)8-13(2)11-5-3-10(7-12)4-6-11/h3-6,9,14H,8H2,1-2H3/t9-/m0/s1.
What are the key properties of 4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile?
4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile has a molecular weight of 190.25 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile is sourced from PubChem (CID 106932815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).