3-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile

C14H20N2O — CID 62519067

IUPAC3-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile
SMILESCCC(CC)(CO)NCc1cccc(C#N)c1
InChIInChI=1S/C14H20N2O/c1-3-14(4-2,11-17)16-10-13-7-5-6-12(8-13)9-15/h5-8,16-17H,3-4,10-11H2,1-2H3
InChIKeyVNUCCMVEIPVZCU-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.20
Rot. Bonds6

About 3-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile

3-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile (PubChem CID 62519067) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile
PubChem CID62519067
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile
SMILESCCC(CC)(CO)NCc1cccc(C#N)c1
InChIInChI=1S/C14H20N2O/c1-3-14(4-2,11-17)16-10-13-7-5-6-12(8-13)9-15/h5-8,16-17H,3-4,10-11H2,1-2H3
InChIKeyVNUCCMVEIPVZCU-UHFFFAOYSA-N
XLogP2.20
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-[(3-fluorophenyl)methylamino]butan-1-ol
CID 62519065
3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile
CID 107865827
2-[3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]acetonitrile
CID 107865037
3-[[3-[[(1-hydroxy-2-methylbutan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
CID 111440156
4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-3-methylbenzonitrile
CID 114010572
3-[[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]benzonitrile
CID 111112632
4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]pyridine-2-carbonitrile
CID 107865267
3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 62522313
3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
3-(2,2-dimethylbutyl)benzonitrile
CID 89172162
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile?
The IUPAC name of 3-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile (CID 62519067) is 3-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile is CCC(CC)(CO)NCc1cccc(C#N)c1.
What is the InChIKey of 3-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile?
The InChIKey is VNUCCMVEIPVZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-3-14(4-2,11-17)16-10-13-7-5-6-12(8-13)9-15/h5-8,16-17H,3-4,10-11H2,1-2H3.
What are the key properties of 3-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile?
3-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile is sourced from PubChem (CID 62519067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).