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

C15H22N2O — CID 110909459

IUPAC4-[[butyl(3-hydroxypropyl)amino]methyl]benzonitrile
SMILESCCCCN(CCCO)Cc1ccc(C#N)cc1
InChIInChI=1S/C15H22N2O/c1-2-3-9-17(10-4-11-18)13-15-7-5-14(12-16)6-8-15/h5-8,18H,2-4,9-11,13H2,1H3
InChIKeyDTNVUWBJBUNLAY-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.54
Rot. Bonds8

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

4-[[butyl(3-hydroxypropyl)amino]methyl]benzonitrile (PubChem CID 110909459) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-[[butyl(3-hydroxypropyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[butyl(3-hydroxypropyl)amino]methyl]benzonitrile
PubChem CID110909459
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name4-[[butyl(3-hydroxypropyl)amino]methyl]benzonitrile
SMILESCCCCN(CCCO)Cc1ccc(C#N)cc1
InChIInChI=1S/C15H22N2O/c1-2-3-9-17(10-4-11-18)13-15-7-5-14(12-16)6-8-15/h5-8,18H,2-4,9-11,13H2,1H3
InChIKeyDTNVUWBJBUNLAY-UHFFFAOYSA-N
XLogP2.54
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile
CID 110898500
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-butyl-N-[(4-fluorophenyl)methyl]butan-1-amine
CID 6422133
N-butyl-N-[(4-iodophenyl)methyl]butan-1-amine
CID 65478140
N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424
4-[(dibutylamino)methyl]aniline;dihydrochloride
CID 90478012
4-[[3-aminopropyl-[(4-tert-butylphenyl)methyl]amino]methyl]benzonitrile
CID 23934196
N-butyl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 6422491

Frequently Asked Questions

What is the IUPAC name of 4-[[butyl(3-hydroxypropyl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[butyl(3-hydroxypropyl)amino]methyl]benzonitrile (CID 110909459) is 4-[[butyl(3-hydroxypropyl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[butyl(3-hydroxypropyl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[butyl(3-hydroxypropyl)amino]methyl]benzonitrile is CCCCN(CCCO)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[butyl(3-hydroxypropyl)amino]methyl]benzonitrile?
The InChIKey is DTNVUWBJBUNLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-2-3-9-17(10-4-11-18)13-15-7-5-14(12-16)6-8-15/h5-8,18H,2-4,9-11,13H2,1H3.
What are the key properties of 4-[[butyl(3-hydroxypropyl)amino]methyl]benzonitrile?
4-[[butyl(3-hydroxypropyl)amino]methyl]benzonitrile has a molecular weight of 246.35 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butyl(3-hydroxypropyl)amino]methyl]benzonitrile is sourced from PubChem (CID 110909459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).