(1R,2R,6R)-2-amino-6-(2-phenoxyanilino)cyclohexan-1-ol

C18H22N2O2 — CID 110129018

IUPAC(1R,2R,6R)-2-amino-6-(2-phenoxyanilino)cyclohexan-1-ol
SMILESN[C@@H]1CCC[C@@H](Nc2ccccc2Oc2ccccc2)[C@@H]1O
InChIInChI=1S/C18H22N2O2/c19-14-9-6-11-16(18(14)21)20-15-10-4-5-12-17(15)22-13-7-2-1-3-8-13/h1-5,7-8,10,12,14,16,18,20-21H,6,9,11,19H2/t14-,16-,18-/m1/s1
InChIKeyLIBWCKVXPXZMRK-QGPMSJSTSA-N
MW298.39 g/mol
LogP3.13
Rot. Bonds4

About (1R,2R,6R)-2-amino-6-(2-phenoxyanilino)cyclohexan-1-ol

(1R,2R,6R)-2-amino-6-(2-phenoxyanilino)cyclohexan-1-ol (PubChem CID 110129018) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is (1R,2R,6R)-2-amino-6-(2-phenoxyanilino)cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,6R)-2-amino-6-(2-phenoxyanilino)cyclohexan-1-ol
PubChem CID110129018
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name(1R,2R,6R)-2-amino-6-(2-phenoxyanilino)cyclohexan-1-ol
SMILESN[C@@H]1CCC[C@@H](Nc2ccccc2Oc2ccccc2)[C@@H]1O
InChIInChI=1S/C18H22N2O2/c19-14-9-6-11-16(18(14)21)20-15-10-4-5-12-17(15)22-13-7-2-1-3-8-13/h1-5,7-8,10,12,14,16,18,20-21H,6,9,11,19H2/t14-,16-,18-/m1/s1
InChIKeyLIBWCKVXPXZMRK-QGPMSJSTSA-N
XLogP3.13
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R)-2-amino-6-(2-phenoxyanilino)cyclohexan-1-ol?
The IUPAC name of (1R,2R,6R)-2-amino-6-(2-phenoxyanilino)cyclohexan-1-ol (CID 110129018) is (1R,2R,6R)-2-amino-6-(2-phenoxyanilino)cyclohexan-1-ol.
What is the SMILES notation for (1R,2R,6R)-2-amino-6-(2-phenoxyanilino)cyclohexan-1-ol?
The canonical SMILES for (1R,2R,6R)-2-amino-6-(2-phenoxyanilino)cyclohexan-1-ol is N[C@@H]1CCC[C@@H](Nc2ccccc2Oc2ccccc2)[C@@H]1O.
What is the InChIKey of (1R,2R,6R)-2-amino-6-(2-phenoxyanilino)cyclohexan-1-ol?
The InChIKey is LIBWCKVXPXZMRK-QGPMSJSTSA-N. The full InChI is InChI=1S/C18H22N2O2/c19-14-9-6-11-16(18(14)21)20-15-10-4-5-12-17(15)22-13-7-2-1-3-8-13/h1-5,7-8,10,12,14,16,18,20-21H,6,9,11,19H2/t14-,16-,18-/m1/s1.
What are the key properties of (1R,2R,6R)-2-amino-6-(2-phenoxyanilino)cyclohexan-1-ol?
(1R,2R,6R)-2-amino-6-(2-phenoxyanilino)cyclohexan-1-ol has a molecular weight of 298.39 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R)-2-amino-6-(2-phenoxyanilino)cyclohexan-1-ol is sourced from PubChem (CID 110129018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).