2-aminohexane-1,1,3,4,6-pentol

C6H15NO5 — CID 89321617

IUPAC2-aminohexane-1,1,3,4,6-pentol
SMILESNC(C(O)O)C(O)C(O)CCO
InChIInChI=1S/C6H15NO5/c7-4(6(11)12)5(10)3(9)1-2-8/h3-6,8-12H,1-2,7H2
InChIKeyPMZJZJICIIAMIO-UHFFFAOYSA-N
MW181.19 g/mol
LogP-3.27
Rot. Bonds5

About 2-aminohexane-1,1,3,4,6-pentol

2-aminohexane-1,1,3,4,6-pentol (PubChem CID 89321617) has the molecular formula C6H15NO5 and a molecular weight of 181.19 g/mol. Its IUPAC name is 2-aminohexane-1,1,3,4,6-pentol.

Molecular Properties

Compound Name2-aminohexane-1,1,3,4,6-pentol
PubChem CID89321617
Molecular FormulaC6H15NO5
Molecular Weight181.19 g/mol
Exact Mass181.10
IUPAC Name2-aminohexane-1,1,3,4,6-pentol
SMILESNC(C(O)O)C(O)C(O)CCO
InChIInChI=1S/C6H15NO5/c7-4(6(11)12)5(10)3(9)1-2-8/h3-6,8-12H,1-2,7H2
InChIKeyPMZJZJICIIAMIO-UHFFFAOYSA-N
XLogP-3.27
TPSA127.17 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500181.19
LogP ≤ 5-3.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,2-diaminopentane-1,3,5-triol
CID 57298099
heptane-1,2,3,4,5,7-hexol
CID 88922638
octane-1,3,4,5-tetrol
CID 18506400
6-(2,3,4,6-tetrahydroxyhexylamino)hexane-1,3,4,5-tetrol
CID 171850439
4,4-dichlorobutane-1,3-diol
CID 22137487
3-amino-3-(1-amino-3-hydroxypropyl)sulfanylpropan-1-ol
CID 54034035
2-(hydroxymethyl)pentane-1,3,5-triol
CID 123357506
3,8-diaminooctane-1,4-diol
CID 57166953
2-amino-3-ethylpentane-1,5-diol;4-aminoheptane-3,5-diol
CID 159063171
(2S,3S,4R)-2,3,4,6-tetrahydroxyhexanoic acid
CID 91281326
1-aminoheptane-1,2,7-triol
CID 87845993
5-amino-4-methylpentane-1,3-diol
CID 141480720

Frequently Asked Questions

What is the IUPAC name of 2-aminohexane-1,1,3,4,6-pentol?
The IUPAC name of 2-aminohexane-1,1,3,4,6-pentol (CID 89321617) is 2-aminohexane-1,1,3,4,6-pentol.
What is the SMILES notation for 2-aminohexane-1,1,3,4,6-pentol?
The canonical SMILES for 2-aminohexane-1,1,3,4,6-pentol is NC(C(O)O)C(O)C(O)CCO.
What is the InChIKey of 2-aminohexane-1,1,3,4,6-pentol?
The InChIKey is PMZJZJICIIAMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO5/c7-4(6(11)12)5(10)3(9)1-2-8/h3-6,8-12H,1-2,7H2.
What are the key properties of 2-aminohexane-1,1,3,4,6-pentol?
2-aminohexane-1,1,3,4,6-pentol has a molecular weight of 181.19 g/mol, XLogP of -3.27, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminohexane-1,1,3,4,6-pentol is sourced from PubChem (CID 89321617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).