2-[[ethyl(3-hydroxypropyl)amino]methyl]benzonitrile

C13H18N2O — CID 115582111

IUPAC2-[[ethyl(3-hydroxypropyl)amino]methyl]benzonitrile
SMILESCCN(CCCO)Cc1ccccc1C#N
InChIInChI=1S/C13H18N2O/c1-2-15(8-5-9-16)11-13-7-4-3-6-12(13)10-14/h3-4,6-7,16H,2,5,8-9,11H2,1H3
InChIKeyVZQMULPJRXQGEN-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.76
Rot. Bonds6

About 2-[[ethyl(3-hydroxypropyl)amino]methyl]benzonitrile

2-[[ethyl(3-hydroxypropyl)amino]methyl]benzonitrile (PubChem CID 115582111) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[[ethyl(3-hydroxypropyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[ethyl(3-hydroxypropyl)amino]methyl]benzonitrile
PubChem CID115582111
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-[[ethyl(3-hydroxypropyl)amino]methyl]benzonitrile
SMILESCCN(CCCO)Cc1ccccc1C#N
InChIInChI=1S/C13H18N2O/c1-2-15(8-5-9-16)11-13-7-4-3-6-12(13)10-14/h3-4,6-7,16H,2,5,8-9,11H2,1H3
InChIKeyVZQMULPJRXQGEN-UHFFFAOYSA-N
XLogP1.76
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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-[[bis[(2-cyanophenyl)methyl]amino]methyl]benzonitrile
CID 123672442
3-[[2-(difluoromethoxy)phenyl]methyl-ethylamino]propan-1-ol
CID 115666360
3-[2-[[ethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 54970383
5-[(2-aminophenyl)methyl-ethylamino]pentan-1-ol
CID 62229041
4-[2-carboxyethyl-[(2-cyanophenyl)methyl]amino]butanoic acid
CID 82327931
3-[(2-cyanophenyl)methyl-propylamino]propanoic acid
CID 82327915
2-[[bis(2-methoxyethyl)amino]methyl]benzonitrile
CID 39161264
2-[(2-cyanophenyl)methyl-propylamino]-N-methylacetamide
CID 54978738
2-[[ethyl-[(3-fluorophenyl)methyl]amino]methyl]benzonitrile
CID 51110440
2-[[5-(diethylamino)pentan-2-ylamino]methyl]benzonitrile
CID 43179853
methyl 3-[(3-cyano-2-fluorophenyl)methyl-ethylamino]propanoate
CID 103912107
2-[[butan-2-yl(ethyl)amino]methyl]benzonitrile
CID 43274527

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(3-hydroxypropyl)amino]methyl]benzonitrile?
The IUPAC name of 2-[[ethyl(3-hydroxypropyl)amino]methyl]benzonitrile (CID 115582111) is 2-[[ethyl(3-hydroxypropyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-[[ethyl(3-hydroxypropyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-[[ethyl(3-hydroxypropyl)amino]methyl]benzonitrile is CCN(CCCO)Cc1ccccc1C#N.
What is the InChIKey of 2-[[ethyl(3-hydroxypropyl)amino]methyl]benzonitrile?
The InChIKey is VZQMULPJRXQGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-2-15(8-5-9-16)11-13-7-4-3-6-12(13)10-14/h3-4,6-7,16H,2,5,8-9,11H2,1H3.
What are the key properties of 2-[[ethyl(3-hydroxypropyl)amino]methyl]benzonitrile?
2-[[ethyl(3-hydroxypropyl)amino]methyl]benzonitrile has a molecular weight of 218.30 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(3-hydroxypropyl)amino]methyl]benzonitrile is sourced from PubChem (CID 115582111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).