3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile

C12H17N3O — CID 102819274

IUPAC3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
SMILESCC(O)CNCCNc1cccc(C#N)c1
InChIInChI=1S/C12H17N3O/c1-10(16)9-14-5-6-15-12-4-2-3-11(7-12)8-13/h2-4,7,10,14-16H,5-6,9H2,1H3
InChIKeyXIERIJGQNYMVQZ-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.94
Rot. Bonds6

About 3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile

3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile (PubChem CID 102819274) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
PubChem CID102819274
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
SMILESCC(O)CNCCNc1cccc(C#N)c1
InChIInChI=1S/C12H17N3O/c1-10(16)9-14-5-6-15-12-4-2-3-11(7-12)8-13/h2-4,7,10,14-16H,5-6,9H2,1H3
InChIKeyXIERIJGQNYMVQZ-UHFFFAOYSA-N
XLogP0.94
TPSA68.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 113430538
3-(2,3-dimethylbutylamino)benzonitrile
CID 102816588
3-(2,2-difluoroethylamino)benzonitrile
CID 60922387
3-[[(2S)-2-methylbutyl]amino]benzonitrile
CID 28615968
3-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 102816217
3-(7-methyloctylamino)benzonitrile
CID 114004105
3-(4-aminobutylamino)benzonitrile
CID 94253346
3-[(2-cyclopropyl-2-hydroxyethyl)amino]benzonitrile
CID 102822318
3-(3-cyanoanilino)-N-methylpropanamide
CID 62324196
N-butan-2-yl-3-(3-cyanoanilino)propanamide
CID 109013061
3-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 102816897
methyl 3-(3-cyanoanilino)propanoate;hydrochloride
CID 69208623

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile?
The IUPAC name of 3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile (CID 102819274) is 3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile.
What is the SMILES notation for 3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile?
The canonical SMILES for 3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile is CC(O)CNCCNc1cccc(C#N)c1.
What is the InChIKey of 3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile?
The InChIKey is XIERIJGQNYMVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-10(16)9-14-5-6-15-12-4-2-3-11(7-12)8-13/h2-4,7,10,14-16H,5-6,9H2,1H3.
What are the key properties of 3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile?
3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile has a molecular weight of 219.29 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxypropylamino)ethylamino]benzonitrile is sourced from PubChem (CID 102819274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).