1-amino-3-propylhexane-2,3-diol

C9H21NO2 — CID 90113292

IUPAC1-amino-3-propylhexane-2,3-diol
SMILESCCCC(O)(CCC)C(O)CN
InChIInChI=1S/C9H21NO2/c1-3-5-9(12,6-4-2)8(11)7-10/h8,11-12H,3-7,10H2,1-2H3
InChIKeySPKINERNJSNLEY-UHFFFAOYSA-N
MW175.27 g/mol
LogP0.64
Rot. Bonds6

About 1-amino-3-propylhexane-2,3-diol

1-amino-3-propylhexane-2,3-diol (PubChem CID 90113292) has the molecular formula C9H21NO2 and a molecular weight of 175.27 g/mol. Its IUPAC name is 1-amino-3-propylhexane-2,3-diol.

Molecular Properties

Compound Name1-amino-3-propylhexane-2,3-diol
PubChem CID90113292
Molecular FormulaC9H21NO2
Molecular Weight175.27 g/mol
Exact Mass175.16
IUPAC Name1-amino-3-propylhexane-2,3-diol
SMILESCCCC(O)(CCC)C(O)CN
InChIInChI=1S/C9H21NO2/c1-3-5-9(12,6-4-2)8(11)7-10/h8,11-12H,3-7,10H2,1-2H3
InChIKeySPKINERNJSNLEY-UHFFFAOYSA-N
XLogP0.64
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-amino-3-propylhexane-2,3-diol 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

4-(2-amino-1-hydroxyethyl)-4-hydroxyheptanedinitrile
CID 88810442
4-amino-2,2-dipentylbutane-1,3-diol
CID 88820796
4-propyloct-7-ene-3,4-diol
CID 57028437
1,1-bis(sulfanyl)pentane-1,2,2-triol
CID 89422410
1-amino-4-methyl-3-propan-2-ylpentane-2,3-diol
CID 19706253
4-propylnon-6-ene-3,4-diol
CID 54405480
3,4-dipropylheptane-2,4-diol
CID 135285239
3-aminohexane-2,3-diol
CID 87595978
8-pentylhexadecane-8,9-diol
CID 141007443
(2R)-1-amino-2-methylpentan-2-ol
CID 51381277
4-(aminomethyl)-3-ethylheptan-3-ol
CID 79416340
3-pentylpentane-1,2,3,5-tetrol
CID 87502264

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-propylhexane-2,3-diol?
The IUPAC name of 1-amino-3-propylhexane-2,3-diol (CID 90113292) is 1-amino-3-propylhexane-2,3-diol.
What is the SMILES notation for 1-amino-3-propylhexane-2,3-diol?
The canonical SMILES for 1-amino-3-propylhexane-2,3-diol is CCCC(O)(CCC)C(O)CN.
What is the InChIKey of 1-amino-3-propylhexane-2,3-diol?
The InChIKey is SPKINERNJSNLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2/c1-3-5-9(12,6-4-2)8(11)7-10/h8,11-12H,3-7,10H2,1-2H3.
What are the key properties of 1-amino-3-propylhexane-2,3-diol?
1-amino-3-propylhexane-2,3-diol has a molecular weight of 175.27 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-propylhexane-2,3-diol is sourced from PubChem (CID 90113292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).