2-[[3-hydroxybutyl(methyl)amino]methyl]benzonitrile

C13H18N2O — CID 71988951

IUPAC2-[[3-hydroxybutyl(methyl)amino]methyl]benzonitrile
SMILESCC(O)CCN(C)Cc1ccccc1C#N
InChIInChI=1S/C13H18N2O/c1-11(16)7-8-15(2)10-13-6-4-3-5-12(13)9-14/h3-6,11,16H,7-8,10H2,1-2H3
InChIKeyKRBSSCVUIPJPLZ-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.76
Rot. Bonds5

About 2-[[3-hydroxybutyl(methyl)amino]methyl]benzonitrile

2-[[3-hydroxybutyl(methyl)amino]methyl]benzonitrile (PubChem CID 71988951) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[[3-hydroxybutyl(methyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-hydroxybutyl(methyl)amino]methyl]benzonitrile
PubChem CID71988951
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-[[3-hydroxybutyl(methyl)amino]methyl]benzonitrile
SMILESCC(O)CCN(C)Cc1ccccc1C#N
InChIInChI=1S/C13H18N2O/c1-11(16)7-8-15(2)10-13-6-4-3-5-12(13)9-14/h3-6,11,16H,7-8,10H2,1-2H3
InChIKeyKRBSSCVUIPJPLZ-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-aminoethyl(methyl)amino]methyl]benzonitrile
CID 62686462
3-[(2-cyanophenyl)methyl-(2-hydroxypropyl)amino]propanoic acid
CID 82327918
N-(2-cyanophenyl)-2-[3-hydroxybutyl(methyl)amino]acetamide
CID 115666891
2-[(2-cyanophenyl)methyl-methylamino]-N-methylacetamide
CID 43216435
2-[(2-cyanophenyl)methyl-propan-2-ylamino]acetamide
CID 8559770
2-[(2-cyanophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60693832
2-[[bis[(2-cyanophenyl)methyl]amino]methyl]benzonitrile
CID 123672442
3-[(3-cyano-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 107118782
4-[methyl(quinolin-4-ylmethyl)amino]butan-2-ol
CID 115883104
2-(2-cyanophenoxy)-N-(3-hydroxybutyl)-N-methylbenzamide
CID 86783538
4-[[2-(ethylamino)-3-nitrophenyl]methyl-methylamino]butan-2-ol
CID 107351567
2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile
CID 13459099

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxybutyl(methyl)amino]methyl]benzonitrile?
The IUPAC name of 2-[[3-hydroxybutyl(methyl)amino]methyl]benzonitrile (CID 71988951) is 2-[[3-hydroxybutyl(methyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-hydroxybutyl(methyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-[[3-hydroxybutyl(methyl)amino]methyl]benzonitrile is CC(O)CCN(C)Cc1ccccc1C#N.
What is the InChIKey of 2-[[3-hydroxybutyl(methyl)amino]methyl]benzonitrile?
The InChIKey is KRBSSCVUIPJPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-11(16)7-8-15(2)10-13-6-4-3-5-12(13)9-14/h3-6,11,16H,7-8,10H2,1-2H3.
What are the key properties of 2-[[3-hydroxybutyl(methyl)amino]methyl]benzonitrile?
2-[[3-hydroxybutyl(methyl)amino]methyl]benzonitrile has a molecular weight of 218.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxybutyl(methyl)amino]methyl]benzonitrile is sourced from PubChem (CID 71988951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).