3-[(3-amino-2-hydroxypropyl)-methylamino]benzonitrile

C11H15N3O — CID 62970802

IUPAC3-[(3-amino-2-hydroxypropyl)-methylamino]benzonitrile
SMILESCN(CC(O)CN)c1cccc(C#N)c1
InChIInChI=1S/C11H15N3O/c1-14(8-11(15)7-13)10-4-2-3-9(5-10)6-12/h2-5,11,15H,7-8,13H2,1H3
InChIKeyIHLWSQNXJOJPAL-UHFFFAOYSA-N
MW205.26 g/mol
LogP0.31
Rot. Bonds4

About 3-[(3-amino-2-hydroxypropyl)-methylamino]benzonitrile

3-[(3-amino-2-hydroxypropyl)-methylamino]benzonitrile (PubChem CID 62970802) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-[(3-amino-2-hydroxypropyl)-methylamino]benzonitrile.

Molecular Properties

Compound Name3-[(3-amino-2-hydroxypropyl)-methylamino]benzonitrile
PubChem CID62970802
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name3-[(3-amino-2-hydroxypropyl)-methylamino]benzonitrile
SMILESCN(CC(O)CN)c1cccc(C#N)c1
InChIInChI=1S/C11H15N3O/c1-14(8-11(15)7-13)10-4-2-3-9(5-10)6-12/h2-5,11,15H,7-8,13H2,1H3
InChIKeyIHLWSQNXJOJPAL-UHFFFAOYSA-N
XLogP0.31
TPSA73.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(3-cyanophenyl)-N-methylpropanamide
CID 62981812
3-[2-(bromomethyl)pentyl-methylamino]benzonitrile
CID 65013046
3-[aminomethyl(methyl)amino]benzonitrile;ethylcyclopropane
CID 171541289
3-[(2-amino-1-thiophen-2-ylethyl)-methylamino]benzonitrile
CID 62969727
3-(3-cyano-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79624294
1-(3-ethynyl-N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 110932796
1-aminopropan-2-ol;3-fluorobenzonitrile
CID 174477470
N-(3-cyanophenyl)-N,4-dimethylpentanamide
CID 60588260
3-[methyl(methylsulfanyl)amino]benzonitrile
CID 146320456
3-[[2-amino-1-(5-methylthiophen-2-yl)ethyl]-methylamino]benzonitrile
CID 62971993
3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride
CID 91662955
4-[(3-cyano-N-methylanilino)methyl]benzoic acid
CID 62981168

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2-hydroxypropyl)-methylamino]benzonitrile?
The IUPAC name of 3-[(3-amino-2-hydroxypropyl)-methylamino]benzonitrile (CID 62970802) is 3-[(3-amino-2-hydroxypropyl)-methylamino]benzonitrile.
What is the SMILES notation for 3-[(3-amino-2-hydroxypropyl)-methylamino]benzonitrile?
The canonical SMILES for 3-[(3-amino-2-hydroxypropyl)-methylamino]benzonitrile is CN(CC(O)CN)c1cccc(C#N)c1.
What is the InChIKey of 3-[(3-amino-2-hydroxypropyl)-methylamino]benzonitrile?
The InChIKey is IHLWSQNXJOJPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-14(8-11(15)7-13)10-4-2-3-9(5-10)6-12/h2-5,11,15H,7-8,13H2,1H3.
What are the key properties of 3-[(3-amino-2-hydroxypropyl)-methylamino]benzonitrile?
3-[(3-amino-2-hydroxypropyl)-methylamino]benzonitrile has a molecular weight of 205.26 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-hydroxypropyl)-methylamino]benzonitrile is sourced from PubChem (CID 62970802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).