5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4,4-dimethylpentanenitrile

C11H22N2O3 — CID 107851048

IUPAC5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4,4-dimethylpentanenitrile
SMILESCC(C)(CCC#N)CNC(CO)(CO)CO
InChIInChI=1S/C11H22N2O3/c1-10(2,4-3-5-12)6-13-11(7-14,8-15)9-16/h13-16H,3-4,6-9H2,1-2H3
InChIKeyCJBCLCWNWKAYNE-UHFFFAOYSA-N
MW230.31 g/mol
LogP-0.38
Rot. Bonds8

About 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4,4-dimethylpentanenitrile

5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4,4-dimethylpentanenitrile (PubChem CID 107851048) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4,4-dimethylpentanenitrile
PubChem CID107851048
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4,4-dimethylpentanenitrile
SMILESCC(C)(CCC#N)CNC(CO)(CO)CO
InChIInChI=1S/C11H22N2O3/c1-10(2,4-3-5-12)6-13-11(7-14,8-15)9-16/h13-16H,3-4,6-9H2,1-2H3
InChIKeyCJBCLCWNWKAYNE-UHFFFAOYSA-N
XLogP-0.38
TPSA96.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4,4-dimethylpentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4,4-Dimethylpentylamino)propane-1,3-diol
CID 57894419
2-(Hydroxymethyl)-2-(4-methylpentylamino)propane-1,3-diol
CID 107852282
5-(2-Hydroxyethylamino)-4,4-dimethylpentanenitrile
CID 115651598
5-[(1-Hydroxy-2-methylpropan-2-yl)amino]pentanenitrile
CID 61521217
5-[3-(Hydroxymethyl)pentan-3-ylamino]pentanenitrile
CID 62516916
4-[3-(Hydroxymethyl)pentan-3-ylamino]butanenitrile
CID 62518524
2-(2-Hydroxyethylamino)-2,5-dimethylhexanenitrile
CID 62586421
2-(2-Hydroxyethylamino)-2-methylpentanenitrile
CID 62586594
2-(2-Hydroxyethylamino)-2,4-dimethylpentanenitrile
CID 62587313
2-(3-Hydroxypropylamino)-2-methylpentanenitrile
CID 62587684
2-(2-Hydroxyethylamino)-4,4-dimethylpentanenitrile
CID 62952131
2-(3-Hydroxypropylamino)-4,4-dimethylpentanenitrile
CID 62952132

Frequently Asked Questions

What is the IUPAC name of 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4,4-dimethylpentanenitrile?
The IUPAC name of 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4,4-dimethylpentanenitrile (CID 107851048) is 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4,4-dimethylpentanenitrile.
What is the SMILES notation for 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4,4-dimethylpentanenitrile?
The canonical SMILES for 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4,4-dimethylpentanenitrile is CC(C)(CCC#N)CNC(CO)(CO)CO.
What is the InChIKey of 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4,4-dimethylpentanenitrile?
The InChIKey is CJBCLCWNWKAYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-10(2,4-3-5-12)6-13-11(7-14,8-15)9-16/h13-16H,3-4,6-9H2,1-2H3.
What are the key properties of 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4,4-dimethylpentanenitrile?
5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4,4-dimethylpentanenitrile has a molecular weight of 230.31 g/mol, XLogP of -0.38, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4,4-dimethylpentanenitrile is sourced from PubChem (CID 107851048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).