2-amino-1-cyclohexyl-6-methylheptane-3,4,5-triol

C14H29NO3 — CID 22154938

IUPAC2-amino-1-cyclohexyl-6-methylheptane-3,4,5-triol
SMILESCC(C)C(O)C(O)C(O)C(N)CC1CCCCC1
InChIInChI=1S/C14H29NO3/c1-9(2)12(16)14(18)13(17)11(15)8-10-6-4-3-5-7-10/h9-14,16-18H,3-8,15H2,1-2H3
InChIKeyKWMMVQBSXOYKIG-UHFFFAOYSA-N
MW259.39 g/mol
LogP1.02
Rot. Bonds6

About 2-amino-1-cyclohexyl-6-methylheptane-3,4,5-triol

2-amino-1-cyclohexyl-6-methylheptane-3,4,5-triol (PubChem CID 22154938) has the molecular formula C14H29NO3 and a molecular weight of 259.39 g/mol. Its IUPAC name is 2-amino-1-cyclohexyl-6-methylheptane-3,4,5-triol.

Molecular Properties

Compound Name2-amino-1-cyclohexyl-6-methylheptane-3,4,5-triol
PubChem CID22154938
Molecular FormulaC14H29NO3
Molecular Weight259.39 g/mol
Exact Mass259.21
IUPAC Name2-amino-1-cyclohexyl-6-methylheptane-3,4,5-triol
SMILESCC(C)C(O)C(O)C(O)C(N)CC1CCCCC1
InChIInChI=1S/C14H29NO3/c1-9(2)12(16)14(18)13(17)11(15)8-10-6-4-3-5-7-10/h9-14,16-18H,3-8,15H2,1-2H3
InChIKeyKWMMVQBSXOYKIG-UHFFFAOYSA-N
XLogP1.02
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-2,4-diamino-1,5-dicyclohexylpentan-3-ol
CID 10636664
(2R)-1-cyclohexyl-3-methylbutan-2-amine
CID 118964474
(2S)-2-amino-1-cyclohexylheptane-3,4,5-triol
CID 67724480
(2R,3S,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol
CID 102069608
(4R,5S)-5-amino-6-cyclohexylhexane-1,2,3,4-tetrol
CID 54442310
(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;hydrochloride
CID 18643834
(2S,3R,4S)-2-amino-1-cyclohexyl-7-methyloctane-3,4-diol
CID 15042536
(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol;dihydrochloride
CID 18643833
(2S,3S,5R)-2-amino-1-cyclohexyl-6-methylheptane-3,5-diol
CID 10681709
(3R,4S)-4-amino-5-cyclohexylpentane-1,2,3-triol
CID 57086179
(2R,3S,4R)-2-bromo-1-cyclohexyl-5-methylhexane-3,4-diol
CID 10827545
(2S,3R,5S)-2,5-diamino-1-cyclohexyl-4,4-difluoro-6-methylheptan-3-ol
CID 18655656

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-cyclohexyl-6-methylheptane-3,4,5-triol?
The IUPAC name of 2-amino-1-cyclohexyl-6-methylheptane-3,4,5-triol (CID 22154938) is 2-amino-1-cyclohexyl-6-methylheptane-3,4,5-triol.
What is the SMILES notation for 2-amino-1-cyclohexyl-6-methylheptane-3,4,5-triol?
The canonical SMILES for 2-amino-1-cyclohexyl-6-methylheptane-3,4,5-triol is CC(C)C(O)C(O)C(O)C(N)CC1CCCCC1.
What is the InChIKey of 2-amino-1-cyclohexyl-6-methylheptane-3,4,5-triol?
The InChIKey is KWMMVQBSXOYKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3/c1-9(2)12(16)14(18)13(17)11(15)8-10-6-4-3-5-7-10/h9-14,16-18H,3-8,15H2,1-2H3.
What are the key properties of 2-amino-1-cyclohexyl-6-methylheptane-3,4,5-triol?
2-amino-1-cyclohexyl-6-methylheptane-3,4,5-triol has a molecular weight of 259.39 g/mol, XLogP of 1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-cyclohexyl-6-methylheptane-3,4,5-triol is sourced from PubChem (CID 22154938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).