trans-(1R,2R)-2-(3,4,5-trimethoxyanilino)cyclohexan-1-ol

C15H23NO4 — CID 102730861

IUPACtrans-(1R,2R)-2-(3,4,5-trimethoxyanilino)cyclohexan-1-ol
SMILESCOc1cc(N[C@@H]2CCCC[C@H]2O)cc(OC)c1OC
InChIInChI=1S/C15H23NO4/c1-18-13-8-10(9-14(19-2)15(13)20-3)16-11-6-4-5-7-12(11)17/h8-9,11-12,16-17H,4-7H2,1-3H3/t11-,12-/m1/s1
InChIKeyGBQALLXTVVHQDZ-VXGBXAGGSA-N
MW281.35 g/mol
LogP2.43
Rot. Bonds5

About trans-(1R,2R)-2-(3,4,5-trimethoxyanilino)cyclohexan-1-ol

trans-(1R,2R)-2-(3,4,5-trimethoxyanilino)cyclohexan-1-ol (PubChem CID 102730861) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is trans-(1R,2R)-2-(3,4,5-trimethoxyanilino)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(3,4,5-trimethoxyanilino)cyclohexan-1-ol
PubChem CID102730861
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Nametrans-(1R,2R)-2-(3,4,5-trimethoxyanilino)cyclohexan-1-ol
SMILESCOc1cc(N[C@@H]2CCCC[C@H]2O)cc(OC)c1OC
InChIInChI=1S/C15H23NO4/c1-18-13-8-10(9-14(19-2)15(13)20-3)16-11-6-4-5-7-12(11)17/h8-9,11-12,16-17H,4-7H2,1-3H3/t11-,12-/m1/s1
InChIKeyGBQALLXTVVHQDZ-VXGBXAGGSA-N
XLogP2.43
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(3,4,5-trimethoxyanilino)cycloheptan-1-ol
CID 60898810
2-(4-bromo-3-methoxyanilino)cyclohexan-1-ol
CID 82868019
2-methyl-N-(3,4,5-trimethoxyphenyl)thiolan-3-amine
CID 102671014
trans-(1R,2R)-2-(4-methoxyanilino)cyclooctan-1-ol
CID 15891180
N-(2,5-dimethylcyclohexyl)-3,4,5-trimethoxyaniline
CID 64776149
cis-(1S,2R)-2-(3-methoxy-4-nitroanilino)cyclopentan-1-ol
CID 99857886
trans-(1S,2S)-2-(3,5-difluoroanilino)cyclohexan-1-ol
CID 102730953
N-(3,4,5-trimethoxyphenyl)cyclopentanecarboxamide
CID 7741672
2-(2,4-dibromo-5-methoxyanilino)cycloheptan-1-ol
CID 103412767
2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]cyclohexan-1-ol
CID 62360308
2-(3,4-dimethylanilino)cycloheptan-1-ol
CID 60896994
trans-(1S,2S)-2-(3-methoxyanilino)cyclopentan-1-ol
CID 93345904

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(3,4,5-trimethoxyanilino)cyclohexan-1-ol?
The IUPAC name of trans-(1R,2R)-2-(3,4,5-trimethoxyanilino)cyclohexan-1-ol (CID 102730861) is trans-(1R,2R)-2-(3,4,5-trimethoxyanilino)cyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-(3,4,5-trimethoxyanilino)cyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-(3,4,5-trimethoxyanilino)cyclohexan-1-ol is COc1cc(N[C@@H]2CCCC[C@H]2O)cc(OC)c1OC.
What is the InChIKey of trans-(1R,2R)-2-(3,4,5-trimethoxyanilino)cyclohexan-1-ol?
The InChIKey is GBQALLXTVVHQDZ-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H23NO4/c1-18-13-8-10(9-14(19-2)15(13)20-3)16-11-6-4-5-7-12(11)17/h8-9,11-12,16-17H,4-7H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(3,4,5-trimethoxyanilino)cyclohexan-1-ol?
trans-(1R,2R)-2-(3,4,5-trimethoxyanilino)cyclohexan-1-ol has a molecular weight of 281.35 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(3,4,5-trimethoxyanilino)cyclohexan-1-ol is sourced from PubChem (CID 102730861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).