2-[(R)-amino(cyclohexyl)methyl]benzene-1,3,5-triol

C13H19NO3 — CID 171217046

IUPAC2-[(R)-amino(cyclohexyl)methyl]benzene-1,3,5-triol
SMILESN[C@@H](c1c(O)cc(O)cc1O)C1CCCCC1
InChIInChI=1S/C13H19NO3/c14-13(8-4-2-1-3-5-8)12-10(16)6-9(15)7-11(12)17/h6-8,13,15-17H,1-5,14H2/t13-/m1/s1
InChIKeyKJPQDZNFXYJMRF-CYBMUJFWSA-N
MW237.30 g/mol
LogP2.38
Rot. Bonds2

About 2-[(R)-amino(cyclohexyl)methyl]benzene-1,3,5-triol

2-[(R)-amino(cyclohexyl)methyl]benzene-1,3,5-triol (PubChem CID 171217046) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[(R)-amino(cyclohexyl)methyl]benzene-1,3,5-triol.

Molecular Properties

Compound Name2-[(R)-amino(cyclohexyl)methyl]benzene-1,3,5-triol
PubChem CID171217046
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[(R)-amino(cyclohexyl)methyl]benzene-1,3,5-triol
SMILESN[C@@H](c1c(O)cc(O)cc1O)C1CCCCC1
InChIInChI=1S/C13H19NO3/c14-13(8-4-2-1-3-5-8)12-10(16)6-9(15)7-11(12)17/h6-8,13,15-17H,1-5,14H2/t13-/m1/s1
InChIKeyKJPQDZNFXYJMRF-CYBMUJFWSA-N
XLogP2.38
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[(R)-amino(cyclohexyl)methyl]-3,5-dimethylphenol;hydrochloride
CID 171198721
2-[(1S,2R)-1-amino-2-cyclopentyl-2-hydroxyethyl]benzene-1,3,5-triol
CID 171272047
2-[(R)-amino(cyclohexyl)methyl]-3,4,5-trifluorophenol;hydrochloride
CID 171257718
2-[(R)-amino(cyclohexyl)methyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207108
2-[(S)-amino(cyclopropyl)methyl]-5-methylbenzene-1,3-diol
CID 130727329
4-[(R)-amino(cyclobutyl)methyl]-3,5-dimethoxyphenol;hydrochloride
CID 171202406
(R)-cyclohexyl-(2,4,6-trimethylphenyl)methanamine
CID 92649968
(S)-cyclohexyl-(2,4,6-trifluorophenyl)methanamine
CID 28501633
cycloheptyl-(2,4,6-trimethylphenyl)methanamine
CID 63522004
(S)-cyclohexyl-(2,3,5,6-tetrafluorophenyl)methanamine
CID 171230086
3-[amino(cyclohexyl)methyl]phenol
CID 105457850
2-[(S)-amino(cyclohexyl)methyl]-3-methoxyphenol
CID 171235941

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-amino(cyclohexyl)methyl]benzene-1,3,5-triol?
The IUPAC name of 2-[(R)-amino(cyclohexyl)methyl]benzene-1,3,5-triol (CID 171217046) is 2-[(R)-amino(cyclohexyl)methyl]benzene-1,3,5-triol.
What is the SMILES notation for 2-[(R)-amino(cyclohexyl)methyl]benzene-1,3,5-triol?
The canonical SMILES for 2-[(R)-amino(cyclohexyl)methyl]benzene-1,3,5-triol is N[C@@H](c1c(O)cc(O)cc1O)C1CCCCC1.
What is the InChIKey of 2-[(R)-amino(cyclohexyl)methyl]benzene-1,3,5-triol?
The InChIKey is KJPQDZNFXYJMRF-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H19NO3/c14-13(8-4-2-1-3-5-8)12-10(16)6-9(15)7-11(12)17/h6-8,13,15-17H,1-5,14H2/t13-/m1/s1.
What are the key properties of 2-[(R)-amino(cyclohexyl)methyl]benzene-1,3,5-triol?
2-[(R)-amino(cyclohexyl)methyl]benzene-1,3,5-triol has a molecular weight of 237.30 g/mol, XLogP of 2.38, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-amino(cyclohexyl)methyl]benzene-1,3,5-triol is sourced from PubChem (CID 171217046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).