4-(2-amino-1-hydroxyethyl)-4-hydroxyheptanedinitrile

C9H15N3O2 — CID 88810442

IUPAC4-(2-amino-1-hydroxyethyl)-4-hydroxyheptanedinitrile
SMILESN#CCCC(O)(CCC#N)C(O)CN
InChIInChI=1S/C9H15N3O2/c10-5-1-3-9(14,4-2-6-11)8(13)7-12/h8,13-14H,1-4,7,12H2
InChIKeyJUDPXYBQFUOZAB-UHFFFAOYSA-N
MW197.24 g/mol
LogP-0.36
Rot. Bonds6

About 4-(2-amino-1-hydroxyethyl)-4-hydroxyheptanedinitrile

4-(2-amino-1-hydroxyethyl)-4-hydroxyheptanedinitrile (PubChem CID 88810442) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-(2-amino-1-hydroxyethyl)-4-hydroxyheptanedinitrile.

Molecular Properties

Compound Name4-(2-amino-1-hydroxyethyl)-4-hydroxyheptanedinitrile
PubChem CID88810442
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name4-(2-amino-1-hydroxyethyl)-4-hydroxyheptanedinitrile
SMILESN#CCCC(O)(CCC#N)C(O)CN
InChIInChI=1S/C9H15N3O2/c10-5-1-3-9(14,4-2-6-11)8(13)7-12/h8,13-14H,1-4,7,12H2
InChIKeyJUDPXYBQFUOZAB-UHFFFAOYSA-N
XLogP-0.36
TPSA114.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(2-amino-1-hydroxyethyl)-4-hydroxyheptanedinitrile 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

[(1S)-3-amino-1-(2-cyanoethoxy)-1,2-dihydroxypropyl]-[di(propan-2-yl)amino]-oxophosphanium
CID 172766904
(4R)-5,5,5-trifluoro-4-hydroxypentanenitrile
CID 10725545
5-hydroxy-5-methylhexanenitrile
CID 19885706
4-hydroxy-5,5-dimethylhexanenitrile
CID 10654308
2-hydroxy-2-methylpentanedinitrile
CID 23346026
4-hydroxy-4,6-dimethylheptanenitrile
CID 14900500
5-hydroxy-6-methyl-5-propyloctanenitrile
CID 139781343
4-hydroxy-4-phosphorosoheptanedinitrile
CID 88837871
4-amino-4-hydroxybutanenitrile
CID 88688773
1-amino-4-methyl-3-propan-2-ylpentane-2,3-diol
CID 19706253
(2S)-3-amino-1,1,1-trifluoropropan-2-ol
CID 2779001
4,4-dimethylpentanenitrile
CID 12656145

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1-hydroxyethyl)-4-hydroxyheptanedinitrile?
The IUPAC name of 4-(2-amino-1-hydroxyethyl)-4-hydroxyheptanedinitrile (CID 88810442) is 4-(2-amino-1-hydroxyethyl)-4-hydroxyheptanedinitrile.
What is the SMILES notation for 4-(2-amino-1-hydroxyethyl)-4-hydroxyheptanedinitrile?
The canonical SMILES for 4-(2-amino-1-hydroxyethyl)-4-hydroxyheptanedinitrile is N#CCCC(O)(CCC#N)C(O)CN.
What is the InChIKey of 4-(2-amino-1-hydroxyethyl)-4-hydroxyheptanedinitrile?
The InChIKey is JUDPXYBQFUOZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c10-5-1-3-9(14,4-2-6-11)8(13)7-12/h8,13-14H,1-4,7,12H2.
What are the key properties of 4-(2-amino-1-hydroxyethyl)-4-hydroxyheptanedinitrile?
4-(2-amino-1-hydroxyethyl)-4-hydroxyheptanedinitrile has a molecular weight of 197.24 g/mol, XLogP of -0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1-hydroxyethyl)-4-hydroxyheptanedinitrile is sourced from PubChem (CID 88810442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).