4-aminohexane-1,1-diol

C6H15NO2 — CID 91042814

IUPAC4-aminohexane-1,1-diol
SMILESCCC(N)CCC(O)O
InChIInChI=1S/C6H15NO2/c1-2-5(7)3-4-6(8)9/h5-6,8-9H,2-4,7H2,1H3
InChIKeyLQYKCUQPBISGHI-UHFFFAOYSA-N
MW133.19 g/mol
LogP-0.19
Rot. Bonds4

About 4-aminohexane-1,1-diol

4-aminohexane-1,1-diol (PubChem CID 91042814) has the molecular formula C6H15NO2 and a molecular weight of 133.19 g/mol. Its IUPAC name is 4-aminohexane-1,1-diol.

Molecular Properties

Compound Name4-aminohexane-1,1-diol
PubChem CID91042814
Molecular FormulaC6H15NO2
Molecular Weight133.19 g/mol
Exact Mass133.11
IUPAC Name4-aminohexane-1,1-diol
SMILESCCC(N)CCC(O)O
InChIInChI=1S/C6H15NO2/c1-2-5(7)3-4-6(8)9/h5-6,8-9H,2-4,7H2,1H3
InChIKeyLQYKCUQPBISGHI-UHFFFAOYSA-N
XLogP-0.19
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tetradecane-3,6,9,12-tetramine
CID 140993886
5-aminoheptane-1,1-diol;dihydroxy(oxo)phosphanium
CID 174888571
4-aminohenicosane-1,1-diol;hydrochloride
CID 173150199
ethane;hexan-3-amine
CID 143616305
2-methyloctane-3,6-diamine
CID 88683394
3,10-diaminododecane-5,8-diol
CID 165390918
2,7-diaminononan-1-ol
CID 141295191
6-methylnonan-3-amine
CID 62266250
ethane;hexan-3-amine;methane
CID 145152462
pentan-3-amine;hydroiodide
CID 173436389
2-aminoheptane-1,5-diol
CID 130023350
6-methylhept-6-en-3-amine
CID 89243580

Frequently Asked Questions

What is the IUPAC name of 4-aminohexane-1,1-diol?
The IUPAC name of 4-aminohexane-1,1-diol (CID 91042814) is 4-aminohexane-1,1-diol.
What is the SMILES notation for 4-aminohexane-1,1-diol?
The canonical SMILES for 4-aminohexane-1,1-diol is CCC(N)CCC(O)O.
What is the InChIKey of 4-aminohexane-1,1-diol?
The InChIKey is LQYKCUQPBISGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO2/c1-2-5(7)3-4-6(8)9/h5-6,8-9H,2-4,7H2,1H3.
What are the key properties of 4-aminohexane-1,1-diol?
4-aminohexane-1,1-diol has a molecular weight of 133.19 g/mol, XLogP of -0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminohexane-1,1-diol is sourced from PubChem (CID 91042814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).