4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile

C14H20N2O — CID 110898500

IUPAC4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile
SMILESCCCN(CCCO)Cc1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O/c1-2-8-16(9-3-10-17)12-14-6-4-13(11-15)5-7-14/h4-7,17H,2-3,8-10,12H2,1H3
InChIKeyJPYNINHNTCYMHP-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.15
Rot. Bonds7

About 4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile

4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile (PubChem CID 110898500) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile
PubChem CID110898500
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile
SMILESCCCN(CCCO)Cc1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O/c1-2-8-16(9-3-10-17)12-14-6-4-13(11-15)5-7-14/h4-7,17H,2-3,8-10,12H2,1H3
InChIKeyJPYNINHNTCYMHP-UHFFFAOYSA-N
XLogP2.15
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[butyl(3-hydroxypropyl)amino]methyl]benzonitrile
CID 110909459
4-[[2,2-dimethylpropyl(3-hydroxypropyl)amino]methyl]benzonitrile
CID 111107293
3-[3-hydroxypropyl-[(4-propylphenyl)methyl]amino]propan-1-ol
CID 19065805
4-[[propyl(pyridin-4-ylmethyl)amino]methyl]benzonitrile
CID 56721825
4-[benzyl(propyl)amino]butan-1-ol
CID 130822527
3-[(4-cyanophenyl)methyl-(3-ethoxypropyl)amino]propanoic acid
CID 82329991
N-[(4-cyanophenyl)methyl]-3-oxo-N-propylbutanamide
CID 54876667
2-[(4-fluorophenyl)methyl-propylamino]ethanol
CID 783658
1-bromo-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide
CID 83084263
4-[[3-aminopropyl-[(4-tert-butylphenyl)methyl]amino]methyl]benzonitrile
CID 23934196
4-[[ethyl(methyl)amino]methyl]benzonitrile
CID 43247494
N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424

Frequently Asked Questions

What is the IUPAC name of 4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile (CID 110898500) is 4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile is CCCN(CCCO)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile?
The InChIKey is JPYNINHNTCYMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-2-8-16(9-3-10-17)12-14-6-4-13(11-15)5-7-14/h4-7,17H,2-3,8-10,12H2,1H3.
What are the key properties of 4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile?
4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile is sourced from PubChem (CID 110898500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).