1,2-diaminohexane-1,3-diol

C6H16N2O2 — CID 91068082

IUPAC1,2-diaminohexane-1,3-diol
SMILESCCCC(O)C(N)C(N)O
InChIInChI=1S/C6H16N2O2/c1-2-3-4(9)5(7)6(8)10/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyAAGQAHBFJZRSOP-UHFFFAOYSA-N
MW148.21 g/mol
LogP-1.25
Rot. Bonds4

About 1,2-diaminohexane-1,3-diol

1,2-diaminohexane-1,3-diol (PubChem CID 91068082) has the molecular formula C6H16N2O2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 1,2-diaminohexane-1,3-diol.

Molecular Properties

Compound Name1,2-diaminohexane-1,3-diol
PubChem CID91068082
Molecular FormulaC6H16N2O2
Molecular Weight148.21 g/mol
Exact Mass148.12
IUPAC Name1,2-diaminohexane-1,3-diol
SMILESCCCC(O)C(N)C(N)O
InChIInChI=1S/C6H16N2O2/c1-2-3-4(9)5(7)6(8)10/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyAAGQAHBFJZRSOP-UHFFFAOYSA-N
XLogP-1.25
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 5-1.25
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 1,2-diaminohexane-1,3-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

1,2-diaminopentane-1,3-diol
CID 57066183
(2S,3S)-2-aminohexan-3-ol
CID 55285025
1,2-diaminopentane-1,3,5-triol
CID 57298099
octane-4,5-diol;hydrate
CID 141056272
decane-4,5,6,7-tetrol
CID 73238857
hexane-2,3-diol
CID 159913798
2-amino-3-ethylheptan-4-ol
CID 146264910
(2S,3R)-2-amino-1-phosphanyloctadecane-1,3-diol
CID 141222321
1-aminooctadecane-1,2-diol
CID 54498715
3-(aminomethyl)heptan-4-ol
CID 54499673
2-methyloct-1-ene-4,5-diol
CID 103454915
(4S,5S)-5-bromooctan-4-ol
CID 101139699

Frequently Asked Questions

What is the IUPAC name of 1,2-diaminohexane-1,3-diol?
The IUPAC name of 1,2-diaminohexane-1,3-diol (CID 91068082) is 1,2-diaminohexane-1,3-diol.
What is the SMILES notation for 1,2-diaminohexane-1,3-diol?
The canonical SMILES for 1,2-diaminohexane-1,3-diol is CCCC(O)C(N)C(N)O.
What is the InChIKey of 1,2-diaminohexane-1,3-diol?
The InChIKey is AAGQAHBFJZRSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2O2/c1-2-3-4(9)5(7)6(8)10/h4-6,9-10H,2-3,7-8H2,1H3.
What are the key properties of 1,2-diaminohexane-1,3-diol?
1,2-diaminohexane-1,3-diol has a molecular weight of 148.21 g/mol, XLogP of -1.25, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diaminohexane-1,3-diol is sourced from PubChem (CID 91068082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).