4-[(1S,3R)-3-[2-(benzylamino)ethyl]cyclohexyl]benzene-1,2-diol

C21H27NO2 — CID 162646843

IUPAC4-[(1S,3R)-3-[2-(benzylamino)ethyl]cyclohexyl]benzene-1,2-diol
SMILESOc1ccc([C@H]2CCC[C@@H](CCNCc3ccccc3)C2)cc1O
InChIInChI=1S/C21H27NO2/c23-20-10-9-19(14-21(20)24)18-8-4-7-16(13-18)11-12-22-15-17-5-2-1-3-6-17/h1-3,5-6,9-10,14,16,18,22-24H,4,7-8,11-13,15H2/t16-,18-/m0/s1
InChIKeyPCWZVDRDEBYRRH-WMZOPIPTSA-N
MW325.45 g/mol
LogP4.55
Rot. Bonds6

About 4-[(1S,3R)-3-[2-(benzylamino)ethyl]cyclohexyl]benzene-1,2-diol

4-[(1S,3R)-3-[2-(benzylamino)ethyl]cyclohexyl]benzene-1,2-diol (PubChem CID 162646843) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 4-[(1S,3R)-3-[2-(benzylamino)ethyl]cyclohexyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(1S,3R)-3-[2-(benzylamino)ethyl]cyclohexyl]benzene-1,2-diol
PubChem CID162646843
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name4-[(1S,3R)-3-[2-(benzylamino)ethyl]cyclohexyl]benzene-1,2-diol
SMILESOc1ccc([C@H]2CCC[C@@H](CCNCc3ccccc3)C2)cc1O
InChIInChI=1S/C21H27NO2/c23-20-10-9-19(14-21(20)24)18-8-4-7-16(13-18)11-12-22-15-17-5-2-1-3-6-17/h1-3,5-6,9-10,14,16,18,22-24H,4,7-8,11-13,15H2/t16-,18-/m0/s1
InChIKeyPCWZVDRDEBYRRH-WMZOPIPTSA-N
XLogP4.55
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[(1S,3R)-3-[2-(benzylamino)ethyl]cyclohexyl]benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-2-[(1S,3S)-3-phenylcyclohexyl]ethanamine
CID 162671258
4-[3-(3,4-dihydroxyphenyl)cyclohexyl]benzene-1,2-diol
CID 24750759
3-[(2-cyclohexylethylamino)methyl]phenol
CID 60752412
4-[(cyclobutylmethylamino)methyl]benzene-1,2-diol
CID 43298488
N-benzyl-1-cyclobutylmethanamine;methanol
CID 170726729
N-benzyl-2-(2-cyclobutylethoxy)ethanamine
CID 106206343
4-fluoro-2-[[2-(3-methylcyclohexyl)ethylamino]methyl]phenol
CID 107694453
4-cyclohexylbenzene-1,2-diol;4-phenylbenzene-1,2-diol;zirconium
CID 23558306
N-benzyl-N'-cyclobutylethane-1,2-diamine
CID 71627766
2-cyclopentyl-N-(2-phenylethyl)ethanamine
CID 54856926
N-benzyl-4-cyclopropylbutan-1-amine
CID 165438994
1-cyclobutyl-N-[(3-cyclopropylphenyl)methyl]methanamine
CID 79979705

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3R)-3-[2-(benzylamino)ethyl]cyclohexyl]benzene-1,2-diol?
The IUPAC name of 4-[(1S,3R)-3-[2-(benzylamino)ethyl]cyclohexyl]benzene-1,2-diol (CID 162646843) is 4-[(1S,3R)-3-[2-(benzylamino)ethyl]cyclohexyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(1S,3R)-3-[2-(benzylamino)ethyl]cyclohexyl]benzene-1,2-diol?
The canonical SMILES for 4-[(1S,3R)-3-[2-(benzylamino)ethyl]cyclohexyl]benzene-1,2-diol is Oc1ccc([C@H]2CCC[C@@H](CCNCc3ccccc3)C2)cc1O.
What is the InChIKey of 4-[(1S,3R)-3-[2-(benzylamino)ethyl]cyclohexyl]benzene-1,2-diol?
The InChIKey is PCWZVDRDEBYRRH-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H27NO2/c23-20-10-9-19(14-21(20)24)18-8-4-7-16(13-18)11-12-22-15-17-5-2-1-3-6-17/h1-3,5-6,9-10,14,16,18,22-24H,4,7-8,11-13,15H2/t16-,18-/m0/s1.
What are the key properties of 4-[(1S,3R)-3-[2-(benzylamino)ethyl]cyclohexyl]benzene-1,2-diol?
4-[(1S,3R)-3-[2-(benzylamino)ethyl]cyclohexyl]benzene-1,2-diol has a molecular weight of 325.45 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3R)-3-[2-(benzylamino)ethyl]cyclohexyl]benzene-1,2-diol is sourced from PubChem (CID 162646843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).