4-amino-4-(1-hydroxypropyl)-5-methyloctane-3,6-diol

C12H27NO3 — CID 140506267

IUPAC4-amino-4-(1-hydroxypropyl)-5-methyloctane-3,6-diol
SMILESCCC(O)C(C)C(N)(C(O)CC)C(O)CC
InChIInChI=1S/C12H27NO3/c1-5-9(14)8(4)12(13,10(15)6-2)11(16)7-3/h8-11,14-16H,5-7,13H2,1-4H3
InChIKeyCTZZBRLLXAIMIN-UHFFFAOYSA-N
MW233.35 g/mol
LogP0.63
Rot. Bonds7

About 4-amino-4-(1-hydroxypropyl)-5-methyloctane-3,6-diol

4-amino-4-(1-hydroxypropyl)-5-methyloctane-3,6-diol (PubChem CID 140506267) has the molecular formula C12H27NO3 and a molecular weight of 233.35 g/mol. Its IUPAC name is 4-amino-4-(1-hydroxypropyl)-5-methyloctane-3,6-diol.

Molecular Properties

Compound Name4-amino-4-(1-hydroxypropyl)-5-methyloctane-3,6-diol
PubChem CID140506267
Molecular FormulaC12H27NO3
Molecular Weight233.35 g/mol
Exact Mass233.20
IUPAC Name4-amino-4-(1-hydroxypropyl)-5-methyloctane-3,6-diol
SMILESCCC(O)C(C)C(N)(C(O)CC)C(O)CC
InChIInChI=1S/C12H27NO3/c1-5-9(14)8(4)12(13,10(15)6-2)11(16)7-3/h8-11,14-16H,5-7,13H2,1-4H3
InChIKeyCTZZBRLLXAIMIN-UHFFFAOYSA-N
XLogP0.63
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-(1-hydroxyethyl)heptane-2,5-diol
CID 87770999
1,1-dimethoxy-2-methylpentane-1,3-diol
CID 175302560
5,6,6-trimethylheptane-3,4-diol
CID 139972408
2-aminopentane-1,2,3-triol
CID 118484308
4-amino-4-(1-hydroxypropyl)octane-3,6-diol
CID 140506269
4-methyloctane-3,4,5,6-tetrol
CID 135222471
3-aminohexane-2,4-diol
CID 144515569
4-amino-5,5-dimethylhexan-3-ol
CID 164650293
(3R,4S)-4-aminohexan-3-ol
CID 640991
(2S,3S,4R)-hexane-2,3,4-triol
CID 91758700
(3R,4S,6R,7R)-4,6-dimethylnonane-3,5,7-triol
CID 10488429
3-methylhexane-2,4-diol
CID 22245660

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(1-hydroxypropyl)-5-methyloctane-3,6-diol?
The IUPAC name of 4-amino-4-(1-hydroxypropyl)-5-methyloctane-3,6-diol (CID 140506267) is 4-amino-4-(1-hydroxypropyl)-5-methyloctane-3,6-diol.
What is the SMILES notation for 4-amino-4-(1-hydroxypropyl)-5-methyloctane-3,6-diol?
The canonical SMILES for 4-amino-4-(1-hydroxypropyl)-5-methyloctane-3,6-diol is CCC(O)C(C)C(N)(C(O)CC)C(O)CC.
What is the InChIKey of 4-amino-4-(1-hydroxypropyl)-5-methyloctane-3,6-diol?
The InChIKey is CTZZBRLLXAIMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO3/c1-5-9(14)8(4)12(13,10(15)6-2)11(16)7-3/h8-11,14-16H,5-7,13H2,1-4H3.
What are the key properties of 4-amino-4-(1-hydroxypropyl)-5-methyloctane-3,6-diol?
4-amino-4-(1-hydroxypropyl)-5-methyloctane-3,6-diol has a molecular weight of 233.35 g/mol, XLogP of 0.63, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(1-hydroxypropyl)-5-methyloctane-3,6-diol is sourced from PubChem (CID 140506267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).