5-(1-amino-3-hydroxypropyl)-2-(dimethylamino)benzonitrile

C12H17N3O — CID 170875034

IUPAC5-(1-amino-3-hydroxypropyl)-2-(dimethylamino)benzonitrile
SMILESCN(C)c1ccc(C(N)CCO)cc1C#N
InChIInChI=1S/C12H17N3O/c1-15(2)12-4-3-9(7-10(12)8-13)11(14)5-6-16/h3-4,7,11,16H,5-6,14H2,1-2H3
InChIKeyNFLWYRKHTUNENS-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.01
Rot. Bonds4

About 5-(1-amino-3-hydroxypropyl)-2-(dimethylamino)benzonitrile

5-(1-amino-3-hydroxypropyl)-2-(dimethylamino)benzonitrile (PubChem CID 170875034) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 5-(1-amino-3-hydroxypropyl)-2-(dimethylamino)benzonitrile.

Molecular Properties

Compound Name5-(1-amino-3-hydroxypropyl)-2-(dimethylamino)benzonitrile
PubChem CID170875034
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name5-(1-amino-3-hydroxypropyl)-2-(dimethylamino)benzonitrile
SMILESCN(C)c1ccc(C(N)CCO)cc1C#N
InChIInChI=1S/C12H17N3O/c1-15(2)12-4-3-9(7-10(12)8-13)11(14)5-6-16/h3-4,7,11,16H,5-6,14H2,1-2H3
InChIKeyNFLWYRKHTUNENS-UHFFFAOYSA-N
XLogP1.01
TPSA73.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1R)-1-amino-3-hydroxypropyl]-2-methylbenzonitrile
CID 55270566
5-[(1R)-1-amino-4-hydroxybutyl]-2-fluorobenzonitrile;hydrochloride
CID 171211000
4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride
CID 171217708
5-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxybenzonitrile
CID 66513587
5-(1-aminobutyl)-2-fluorobenzonitrile
CID 55295759
5-[(1R)-1-aminobutyl]-2-chlorobenzonitrile
CID 131106150
5-[(1S)-1-aminobutyl]-2-bromobenzonitrile
CID 130673893
1-[4-(1-amino-3-hydroxypropyl)phenyl]ethanone
CID 170874851
5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride
CID 171210968
4-(1-amino-3-hydroxypropyl)-2-methylphenol
CID 55282245
1-[4-(1-amino-3-hydroxypropyl)phenyl]ethanone;hydrochloride
CID 170874850
5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride
CID 171210993

Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-3-hydroxypropyl)-2-(dimethylamino)benzonitrile?
The IUPAC name of 5-(1-amino-3-hydroxypropyl)-2-(dimethylamino)benzonitrile (CID 170875034) is 5-(1-amino-3-hydroxypropyl)-2-(dimethylamino)benzonitrile.
What is the SMILES notation for 5-(1-amino-3-hydroxypropyl)-2-(dimethylamino)benzonitrile?
The canonical SMILES for 5-(1-amino-3-hydroxypropyl)-2-(dimethylamino)benzonitrile is CN(C)c1ccc(C(N)CCO)cc1C#N.
What is the InChIKey of 5-(1-amino-3-hydroxypropyl)-2-(dimethylamino)benzonitrile?
The InChIKey is NFLWYRKHTUNENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-15(2)12-4-3-9(7-10(12)8-13)11(14)5-6-16/h3-4,7,11,16H,5-6,14H2,1-2H3.
What are the key properties of 5-(1-amino-3-hydroxypropyl)-2-(dimethylamino)benzonitrile?
5-(1-amino-3-hydroxypropyl)-2-(dimethylamino)benzonitrile has a molecular weight of 219.29 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-3-hydroxypropyl)-2-(dimethylamino)benzonitrile is sourced from PubChem (CID 170875034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).