1-amino-4-(2-hydroxyethyl)hexane-1,6-diol

C8H19NO3 — CID 57138819

IUPAC1-amino-4-(2-hydroxyethyl)hexane-1,6-diol
SMILESNC(O)CCC(CCO)CCO
InChIInChI=1S/C8H19NO3/c9-8(12)2-1-7(3-5-10)4-6-11/h7-8,10-12H,1-6,9H2
InChIKeyGMXRCHVXWJROAE-UHFFFAOYSA-N
MW177.24 g/mol
LogP-0.58
Rot. Bonds7

About 1-amino-4-(2-hydroxyethyl)hexane-1,6-diol

1-amino-4-(2-hydroxyethyl)hexane-1,6-diol (PubChem CID 57138819) has the molecular formula C8H19NO3 and a molecular weight of 177.24 g/mol. Its IUPAC name is 1-amino-4-(2-hydroxyethyl)hexane-1,6-diol.

Molecular Properties

Compound Name1-amino-4-(2-hydroxyethyl)hexane-1,6-diol
PubChem CID57138819
Molecular FormulaC8H19NO3
Molecular Weight177.24 g/mol
Exact Mass177.14
IUPAC Name1-amino-4-(2-hydroxyethyl)hexane-1,6-diol
SMILESNC(O)CCC(CCO)CCO
InChIInChI=1S/C8H19NO3/c9-8(12)2-1-7(3-5-10)4-6-11/h7-8,10-12H,1-6,9H2
InChIKeyGMXRCHVXWJROAE-UHFFFAOYSA-N
XLogP-0.58
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.24
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-amino-4-(2-hydroxyethyl)hexane-1,6-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

(1R)-1-aminoethane-1,2-diol
CID 140649256
(1S)-1,4,5-triaminopentan-1-ol
CID 88903954
3,5,8-triethyldecane-1,10-diol
CID 87065848
ethane;3-propylhexan-1-ol
CID 142096808
1,3-diaminopropan-1-ol
CID 10419133
butane-1,3-diol
CID 159666523
9-(2-hydroxyethyl)hexadecane-1,1,16-triol
CID 87737483
3-aminopentane-1,4-diol
CID 23064801
1,2-diaminopentane-1,3,5-triol
CID 57298099
2-aminohexane-1,1,3,4,6-pentol
CID 89321617
3,6-diethylnonane-1,9-diol
CID 19787583
15-methyl-3-[12-methyl-4-[8-methyl-4-(4-methylpentyl)nonyl]-8-(4-methylpentyl)tridecyl]-7-[8-methyl-4-(4-methylpentyl)nonyl]-11-(4-methylpentyl)hexadecan-1-ol
CID 139255014

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(2-hydroxyethyl)hexane-1,6-diol?
The IUPAC name of 1-amino-4-(2-hydroxyethyl)hexane-1,6-diol (CID 57138819) is 1-amino-4-(2-hydroxyethyl)hexane-1,6-diol.
What is the SMILES notation for 1-amino-4-(2-hydroxyethyl)hexane-1,6-diol?
The canonical SMILES for 1-amino-4-(2-hydroxyethyl)hexane-1,6-diol is NC(O)CCC(CCO)CCO.
What is the InChIKey of 1-amino-4-(2-hydroxyethyl)hexane-1,6-diol?
The InChIKey is GMXRCHVXWJROAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3/c9-8(12)2-1-7(3-5-10)4-6-11/h7-8,10-12H,1-6,9H2.
What are the key properties of 1-amino-4-(2-hydroxyethyl)hexane-1,6-diol?
1-amino-4-(2-hydroxyethyl)hexane-1,6-diol has a molecular weight of 177.24 g/mol, XLogP of -0.58, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(2-hydroxyethyl)hexane-1,6-diol is sourced from PubChem (CID 57138819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).