2-[3-hydroxypropyl(propan-2-yl)amino]benzonitrile

C13H18N2O — CID 61147832

IUPAC2-[3-hydroxypropyl(propan-2-yl)amino]benzonitrile
SMILESCC(C)N(CCCO)c1ccccc1C#N
InChIInChI=1S/C13H18N2O/c1-11(2)15(8-5-9-16)13-7-4-3-6-12(13)10-14/h3-4,6-7,11,16H,5,8-9H2,1-2H3
InChIKeyIDZCDAKKRUDCQX-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.16
Rot. Bonds5

About 2-[3-hydroxypropyl(propan-2-yl)amino]benzonitrile

2-[3-hydroxypropyl(propan-2-yl)amino]benzonitrile (PubChem CID 61147832) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[3-hydroxypropyl(propan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-[3-hydroxypropyl(propan-2-yl)amino]benzonitrile
PubChem CID61147832
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-[3-hydroxypropyl(propan-2-yl)amino]benzonitrile
SMILESCC(C)N(CCCO)c1ccccc1C#N
InChIInChI=1S/C13H18N2O/c1-11(2)15(8-5-9-16)13-7-4-3-6-12(13)10-14/h3-4,6-7,11,16H,5,8-9H2,1-2H3
InChIKeyIDZCDAKKRUDCQX-UHFFFAOYSA-N
XLogP2.16
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-hydroxypropyl(propan-2-yl)amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[(1S)-1-aminoethyl]-N-propan-2-ylanilino]propan-1-ol
CID 78935229
2-[benzyl(propan-2-yl)amino]benzonitrile
CID 29273370
(1R)-1-[2-[3-hydroxypropyl(propan-2-yl)amino]phenyl]propan-1-ol
CID 113358988
1-[2-[3-hydroxypropyl(propan-2-yl)amino]phenyl]propan-1-one
CID 112677377
2-[(2-aminophenyl)methyl-propan-2-ylamino]benzonitrile
CID 60876648
2-[1-hydroxypropan-2-yl(methyl)amino]benzonitrile
CID 104551916
2-[butyl(2-hydroxyethyl)amino]benzonitrile
CID 61448491
2-fluoro-6-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile
CID 79513656
2-[butan-2-yl(methyl)amino]benzonitrile
CID 43273059
2-[[ethyl(3-hydroxypropyl)amino]methyl]benzonitrile
CID 115582111
2-fluoro-6-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide
CID 79512885
1-[2-[3-hydroxypropyl(propan-2-yl)amino]-6-methoxyphenyl]ethanone
CID 113388856

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxypropyl(propan-2-yl)amino]benzonitrile?
The IUPAC name of 2-[3-hydroxypropyl(propan-2-yl)amino]benzonitrile (CID 61147832) is 2-[3-hydroxypropyl(propan-2-yl)amino]benzonitrile.
What is the SMILES notation for 2-[3-hydroxypropyl(propan-2-yl)amino]benzonitrile?
The canonical SMILES for 2-[3-hydroxypropyl(propan-2-yl)amino]benzonitrile is CC(C)N(CCCO)c1ccccc1C#N.
What is the InChIKey of 2-[3-hydroxypropyl(propan-2-yl)amino]benzonitrile?
The InChIKey is IDZCDAKKRUDCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-11(2)15(8-5-9-16)13-7-4-3-6-12(13)10-14/h3-4,6-7,11,16H,5,8-9H2,1-2H3.
What are the key properties of 2-[3-hydroxypropyl(propan-2-yl)amino]benzonitrile?
2-[3-hydroxypropyl(propan-2-yl)amino]benzonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxypropyl(propan-2-yl)amino]benzonitrile is sourced from PubChem (CID 61147832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).