3-(2-hydroxypropylamino)-5-methylbenzonitrile

C11H14N2O — CID 130631614

IUPAC3-(2-hydroxypropylamino)-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(NCC(C)O)c1
InChIInChI=1S/C11H14N2O/c1-8-3-10(6-12)5-11(4-8)13-7-9(2)14/h3-5,9,13-14H,7H2,1-2H3
InChIKeyMOWWDZSVKGPKEV-UHFFFAOYSA-N
MW190.25 g/mol
LogP1.66
Rot. Bonds3

About 3-(2-hydroxypropylamino)-5-methylbenzonitrile

3-(2-hydroxypropylamino)-5-methylbenzonitrile (PubChem CID 130631614) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 3-(2-hydroxypropylamino)-5-methylbenzonitrile.

Molecular Properties

Compound Name3-(2-hydroxypropylamino)-5-methylbenzonitrile
PubChem CID130631614
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name3-(2-hydroxypropylamino)-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(NCC(C)O)c1
InChIInChI=1S/C11H14N2O/c1-8-3-10(6-12)5-11(4-8)13-7-9(2)14/h3-5,9,13-14H,7H2,1-2H3
InChIKeyMOWWDZSVKGPKEV-UHFFFAOYSA-N
XLogP1.66
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dimethylanilino)propan-2-ol
CID 60886004
(2R)-1-(3-fluoro-5-methylanilino)propan-2-ol
CID 106932274
(2S)-1-(3-bromo-5-methylanilino)propan-2-ol
CID 107583258
(2S)-1-(3-methylanilino)propan-2-ol
CID 39236026
(2R)-1-(3-methylanilino)propan-2-ol
CID 39236024
3-fluoro-5-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
CID 102819211
(2S)-1-(4-methylanilino)propan-2-ol
CID 39236030
2-(2-hydroxypropylamino)-5-methylbenzonitrile
CID 107931244
1-(3,5-difluoroanilino)propan-2-ol
CID 60886197
3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 102819274
3-bromo-5-(2,2-difluoroethylamino)benzonitrile
CID 102817004
N-(3-cyano-5-methylphenyl)prop-2-enamide
CID 131071648

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropylamino)-5-methylbenzonitrile?
The IUPAC name of 3-(2-hydroxypropylamino)-5-methylbenzonitrile (CID 130631614) is 3-(2-hydroxypropylamino)-5-methylbenzonitrile.
What is the SMILES notation for 3-(2-hydroxypropylamino)-5-methylbenzonitrile?
The canonical SMILES for 3-(2-hydroxypropylamino)-5-methylbenzonitrile is Cc1cc(C#N)cc(NCC(C)O)c1.
What is the InChIKey of 3-(2-hydroxypropylamino)-5-methylbenzonitrile?
The InChIKey is MOWWDZSVKGPKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-8-3-10(6-12)5-11(4-8)13-7-9(2)14/h3-5,9,13-14H,7H2,1-2H3.
What are the key properties of 3-(2-hydroxypropylamino)-5-methylbenzonitrile?
3-(2-hydroxypropylamino)-5-methylbenzonitrile has a molecular weight of 190.25 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropylamino)-5-methylbenzonitrile is sourced from PubChem (CID 130631614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).