1,2-diaminohexane-3,4-diol

C6H16N2O2 — CID 57132033

IUPAC1,2-diaminohexane-3,4-diol
SMILESCCC(O)C(O)C(N)CN
InChIInChI=1S/C6H16N2O2/c1-2-5(9)6(10)4(8)3-7/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyKDSWDIFJRKUFJA-UHFFFAOYSA-N
MW148.21 g/mol
LogP-1.60
Rot. Bonds4

About 1,2-diaminohexane-3,4-diol

1,2-diaminohexane-3,4-diol (PubChem CID 57132033) has the molecular formula C6H16N2O2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 1,2-diaminohexane-3,4-diol.

Molecular Properties

Compound Name1,2-diaminohexane-3,4-diol
PubChem CID57132033
Molecular FormulaC6H16N2O2
Molecular Weight148.21 g/mol
Exact Mass148.12
IUPAC Name1,2-diaminohexane-3,4-diol
SMILESCCC(O)C(O)C(N)CN
InChIInChI=1S/C6H16N2O2/c1-2-5(9)6(10)4(8)3-7/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyKDSWDIFJRKUFJA-UHFFFAOYSA-N
XLogP-1.60
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 ≤ 5-1.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1,2-diaminopentan-3-ol
CID 129142351
(2R,3S,4R)-2-aminohexane-1,3,4-triol
CID 89364894
(3R,4S)-4-aminohexan-3-ol
CID 640991
(2S,3R)-2-aminopentane-1,3-diol
CID 44561573
(2S,3S,4R)-hexane-2,3,4-triol
CID 91758700
(2R,5S)-5-amino-1,2,6,7-tetrahydroxynonane-3,4-dione
CID 54171915
(4S)-1,4-diaminohexan-3-ol
CID 149307886
5-methylheptane-3,4-diol
CID 21486220
(2R,3R,4S,5S)-heptane-1,2,3,4,5-pentol
CID 118101621
heptane-1,2,3,4,5-pentol
CID 21365644
1,2-diaminopentane-1,3-diol
CID 57066183
(2S,3R,4S,5R)-heptane-2,3,4,5-tetrol
CID 118099468

Frequently Asked Questions

What is the IUPAC name of 1,2-diaminohexane-3,4-diol?
The IUPAC name of 1,2-diaminohexane-3,4-diol (CID 57132033) is 1,2-diaminohexane-3,4-diol.
What is the SMILES notation for 1,2-diaminohexane-3,4-diol?
The canonical SMILES for 1,2-diaminohexane-3,4-diol is CCC(O)C(O)C(N)CN.
What is the InChIKey of 1,2-diaminohexane-3,4-diol?
The InChIKey is KDSWDIFJRKUFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2O2/c1-2-5(9)6(10)4(8)3-7/h4-6,9-10H,2-3,7-8H2,1H3.
What are the key properties of 1,2-diaminohexane-3,4-diol?
1,2-diaminohexane-3,4-diol has a molecular weight of 148.21 g/mol, XLogP of -1.60, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diaminohexane-3,4-diol is sourced from PubChem (CID 57132033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).