3-aminohexane-2,4-diol

C6H15NO2 — CID 144515569

IUPAC3-aminohexane-2,4-diol
SMILESCCC(O)C(N)C(C)O
InChIInChI=1S/C6H15NO2/c1-3-5(9)6(7)4(2)8/h4-6,8-9H,3,7H2,1-2H3
InChIKeyYRRZDYQBWRJOQA-UHFFFAOYSA-N
MW133.19 g/mol
LogP-0.53
Rot. Bonds3

About 3-aminohexane-2,4-diol

3-aminohexane-2,4-diol (PubChem CID 144515569) has the molecular formula C6H15NO2 and a molecular weight of 133.19 g/mol. Its IUPAC name is 3-aminohexane-2,4-diol.

Molecular Properties

Compound Name3-aminohexane-2,4-diol
PubChem CID144515569
Molecular FormulaC6H15NO2
Molecular Weight133.19 g/mol
Exact Mass133.11
IUPAC Name3-aminohexane-2,4-diol
SMILESCCC(O)C(N)C(C)O
InChIInChI=1S/C6H15NO2/c1-3-5(9)6(7)4(2)8/h4-6,8-9H,3,7H2,1-2H3
InChIKeyYRRZDYQBWRJOQA-UHFFFAOYSA-N
XLogP-0.53
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-diaminopentane-1,3-diol
CID 57066183
(3R,4S)-4-aminohexan-3-ol
CID 640991
(2S,3S,4R)-hexane-2,3,4-triol
CID 91758700
3-methylhexane-2,4-diol
CID 22245660
(2S,3R,4S,5R)-heptane-2,3,4,5-tetrol
CID 118099468
aluminum butan-2-ol
CID 23623700
(2S)-1,2-diaminopentan-3-ol
CID 129142351
3,4-diethylheptane-2,5-diol
CID 86084347
(2S,3R)-2-aminopentane-1,3-diol
CID 44561573
(3R,4S,5R)-N-acetyl-4-amino-3,5-dihydroxyhexanamide
CID 87708395
(4S,5S)-4-amino-3-methyltridecan-5-ol
CID 10799444
1-aminopropan-1-ol;hydrochloride
CID 18547293

Frequently Asked Questions

What is the IUPAC name of 3-aminohexane-2,4-diol?
The IUPAC name of 3-aminohexane-2,4-diol (CID 144515569) is 3-aminohexane-2,4-diol.
What is the SMILES notation for 3-aminohexane-2,4-diol?
The canonical SMILES for 3-aminohexane-2,4-diol is CCC(O)C(N)C(C)O.
What is the InChIKey of 3-aminohexane-2,4-diol?
The InChIKey is YRRZDYQBWRJOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO2/c1-3-5(9)6(7)4(2)8/h4-6,8-9H,3,7H2,1-2H3.
What are the key properties of 3-aminohexane-2,4-diol?
3-aminohexane-2,4-diol has a molecular weight of 133.19 g/mol, XLogP of -0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminohexane-2,4-diol is sourced from PubChem (CID 144515569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).