(1R,2R,3R,4R,6R)-4-(benzylamino)-6-methylcyclohexane-1,2,3-triol

C14H21NO3 — CID 101200286

IUPAC(1R,2R,3R,4R,6R)-4-(benzylamino)-6-methylcyclohexane-1,2,3-triol
SMILESC[C@@H]1C[C@@H](NCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H21NO3/c1-9-7-11(13(17)14(18)12(9)16)15-8-10-5-3-2-4-6-10/h2-6,9,11-18H,7-8H2,1H3/t9-,11-,12-,13-,14-/m1/s1
InChIKeyCWMJMLDDWUSQAN-DKTYCGPESA-N
MW251.33 g/mol
LogP0.27
Rot. Bonds3

About (1R,2R,3R,4R,6R)-4-(benzylamino)-6-methylcyclohexane-1,2,3-triol

(1R,2R,3R,4R,6R)-4-(benzylamino)-6-methylcyclohexane-1,2,3-triol (PubChem CID 101200286) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (1R,2R,3R,4R,6R)-4-(benzylamino)-6-methylcyclohexane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2R,3R,4R,6R)-4-(benzylamino)-6-methylcyclohexane-1,2,3-triol
PubChem CID101200286
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(1R,2R,3R,4R,6R)-4-(benzylamino)-6-methylcyclohexane-1,2,3-triol
SMILESC[C@@H]1C[C@@H](NCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H21NO3/c1-9-7-11(13(17)14(18)12(9)16)15-8-10-5-3-2-4-6-10/h2-6,9,11-18H,7-8H2,1H3/t9-,11-,12-,13-,14-/m1/s1
InChIKeyCWMJMLDDWUSQAN-DKTYCGPESA-N
XLogP0.27
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,3R,4R,6R)-4-methyl-6-(2-phenylethylamino)cyclohexane-1,2,3-triol
CID 101200287
trans-(1S,2R)-N-benzyl-2-tert-butylcyclopropan-1-amine
CID 174043100
(1R,2S,3R)-3-(benzylamino)cyclopentane-1,2-diol
CID 163753125
(1R)-2-(benzylamino)cyclohexan-1-ol
CID 67149916
(4R,5S,6R)-4-(benzylamino)-5-hydroxy-6-methyloxan-2-one
CID 11183931
cis-(1S,2R)-2-(benzylamino)cyclooctan-1-ol
CID 129411683
N-benzyl-5-methylazepan-4-amine
CID 174634749
(3R,4S)-N-benzyl-3-methyloxan-4-amine
CID 121252774
(1R,2S,3R,5S)-3-(benzylamino)-2-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 70530529
2-(benzylamino)cyclopentane-1,3-diol
CID 57123230
1-[(4R,5S)-4-(benzylamino)-5-methylazepan-1-yl]ethanone
CID 131729150
2-[(1R,2S)-2-(benzylamino)cyclopropyl]acetic acid
CID 102492755

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R,6R)-4-(benzylamino)-6-methylcyclohexane-1,2,3-triol?
The IUPAC name of (1R,2R,3R,4R,6R)-4-(benzylamino)-6-methylcyclohexane-1,2,3-triol (CID 101200286) is (1R,2R,3R,4R,6R)-4-(benzylamino)-6-methylcyclohexane-1,2,3-triol.
What is the SMILES notation for (1R,2R,3R,4R,6R)-4-(benzylamino)-6-methylcyclohexane-1,2,3-triol?
The canonical SMILES for (1R,2R,3R,4R,6R)-4-(benzylamino)-6-methylcyclohexane-1,2,3-triol is C[C@@H]1C[C@@H](NCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (1R,2R,3R,4R,6R)-4-(benzylamino)-6-methylcyclohexane-1,2,3-triol?
The InChIKey is CWMJMLDDWUSQAN-DKTYCGPESA-N. The full InChI is InChI=1S/C14H21NO3/c1-9-7-11(13(17)14(18)12(9)16)15-8-10-5-3-2-4-6-10/h2-6,9,11-18H,7-8H2,1H3/t9-,11-,12-,13-,14-/m1/s1.
What are the key properties of (1R,2R,3R,4R,6R)-4-(benzylamino)-6-methylcyclohexane-1,2,3-triol?
(1R,2R,3R,4R,6R)-4-(benzylamino)-6-methylcyclohexane-1,2,3-triol has a molecular weight of 251.33 g/mol, XLogP of 0.27, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R,6R)-4-(benzylamino)-6-methylcyclohexane-1,2,3-triol is sourced from PubChem (CID 101200286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).