(1S,3S,6S)-6-(dimethylamino)-1-(3-methoxyphenyl)-2-methylcyclohexane-1,3-diol

C16H25NO3 — CID 68633406

IUPAC(1S,3S,6S)-6-(dimethylamino)-1-(3-methoxyphenyl)-2-methylcyclohexane-1,3-diol
SMILESCOc1cccc([C@@]2(O)C(C)[C@@H](O)CC[C@@H]2N(C)C)c1
InChIInChI=1S/C16H25NO3/c1-11-14(18)8-9-15(17(2)3)16(11,19)12-6-5-7-13(10-12)20-4/h5-7,10-11,14-15,18-19H,8-9H2,1-4H3/t11?,14-,15-,16-/m0/s1
InChIKeyHIHBFRSEEVDPPW-UMPGGZTISA-N
MW279.38 g/mol
LogP1.60
Rot. Bonds3

About (1S,3S,6S)-6-(dimethylamino)-1-(3-methoxyphenyl)-2-methylcyclohexane-1,3-diol

(1S,3S,6S)-6-(dimethylamino)-1-(3-methoxyphenyl)-2-methylcyclohexane-1,3-diol (PubChem CID 68633406) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (1S,3S,6S)-6-(dimethylamino)-1-(3-methoxyphenyl)-2-methylcyclohexane-1,3-diol.

Molecular Properties

Compound Name(1S,3S,6S)-6-(dimethylamino)-1-(3-methoxyphenyl)-2-methylcyclohexane-1,3-diol
PubChem CID68633406
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(1S,3S,6S)-6-(dimethylamino)-1-(3-methoxyphenyl)-2-methylcyclohexane-1,3-diol
SMILESCOc1cccc([C@@]2(O)C(C)[C@@H](O)CC[C@@H]2N(C)C)c1
InChIInChI=1S/C16H25NO3/c1-11-14(18)8-9-15(17(2)3)16(11,19)12-6-5-7-13(10-12)20-4/h5-7,10-11,14-15,18-19H,8-9H2,1-4H3/t11?,14-,15-,16-/m0/s1
InChIKeyHIHBFRSEEVDPPW-UMPGGZTISA-N
XLogP1.60
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3S,6S)-6-(dimethylamino)-1-(3-methoxyphenyl)-2-methylcyclohexane-1,3-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S)-6-(dimethylamino)-1-(3-methoxyphenyl)-2-methylcyclohexane-1,3-diol?
The IUPAC name of (1S,3S,6S)-6-(dimethylamino)-1-(3-methoxyphenyl)-2-methylcyclohexane-1,3-diol (CID 68633406) is (1S,3S,6S)-6-(dimethylamino)-1-(3-methoxyphenyl)-2-methylcyclohexane-1,3-diol.
What is the SMILES notation for (1S,3S,6S)-6-(dimethylamino)-1-(3-methoxyphenyl)-2-methylcyclohexane-1,3-diol?
The canonical SMILES for (1S,3S,6S)-6-(dimethylamino)-1-(3-methoxyphenyl)-2-methylcyclohexane-1,3-diol is COc1cccc([C@@]2(O)C(C)[C@@H](O)CC[C@@H]2N(C)C)c1.
What is the InChIKey of (1S,3S,6S)-6-(dimethylamino)-1-(3-methoxyphenyl)-2-methylcyclohexane-1,3-diol?
The InChIKey is HIHBFRSEEVDPPW-UMPGGZTISA-N. The full InChI is InChI=1S/C16H25NO3/c1-11-14(18)8-9-15(17(2)3)16(11,19)12-6-5-7-13(10-12)20-4/h5-7,10-11,14-15,18-19H,8-9H2,1-4H3/t11?,14-,15-,16-/m0/s1.
What are the key properties of (1S,3S,6S)-6-(dimethylamino)-1-(3-methoxyphenyl)-2-methylcyclohexane-1,3-diol?
(1S,3S,6S)-6-(dimethylamino)-1-(3-methoxyphenyl)-2-methylcyclohexane-1,3-diol has a molecular weight of 279.38 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S)-6-(dimethylamino)-1-(3-methoxyphenyl)-2-methylcyclohexane-1,3-diol is sourced from PubChem (CID 68633406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).