2-(3,4,5-trimethoxyanilino)cycloheptan-1-ol

C16H25NO4 — CID 60898810

IUPAC2-(3,4,5-trimethoxyanilino)cycloheptan-1-ol
SMILESCOc1cc(NC2CCCCCC2O)cc(OC)c1OC
InChIInChI=1S/C16H25NO4/c1-19-14-9-11(10-15(20-2)16(14)21-3)17-12-7-5-4-6-8-13(12)18/h9-10,12-13,17-18H,4-8H2,1-3H3
InChIKeyPUMMGOMXWHYPEY-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.82
Rot. Bonds5

About 2-(3,4,5-trimethoxyanilino)cycloheptan-1-ol

2-(3,4,5-trimethoxyanilino)cycloheptan-1-ol (PubChem CID 60898810) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxyanilino)cycloheptan-1-ol.

Molecular Properties

Compound Name2-(3,4,5-trimethoxyanilino)cycloheptan-1-ol
PubChem CID60898810
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name2-(3,4,5-trimethoxyanilino)cycloheptan-1-ol
SMILESCOc1cc(NC2CCCCCC2O)cc(OC)c1OC
InChIInChI=1S/C16H25NO4/c1-19-14-9-11(10-15(20-2)16(14)21-3)17-12-7-5-4-6-8-13(12)18/h9-10,12-13,17-18H,4-8H2,1-3H3
InChIKeyPUMMGOMXWHYPEY-UHFFFAOYSA-N
XLogP2.82
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.82
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

trans-(1R,2R)-2-(3,4,5-trimethoxyanilino)cyclohexan-1-ol
CID 102730861
2-(4-bromo-3-methoxyanilino)cyclohexan-1-ol
CID 82868019
trans-(1R,2R)-2-(4-methoxyanilino)cyclooctan-1-ol
CID 15891180
2-methyl-N-(3,4,5-trimethoxyphenyl)thiolan-3-amine
CID 102671014
2-(2,4-dibromo-5-methoxyanilino)cycloheptan-1-ol
CID 103412767
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-[cyclooctyl(methyl)amino]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 60609505
2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]cyclohexan-1-ol
CID 62360308
trans-(1S,2S)-2-(3-methoxyanilino)cyclopentan-1-ol
CID 93345904

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethoxyanilino)cycloheptan-1-ol?
The IUPAC name of 2-(3,4,5-trimethoxyanilino)cycloheptan-1-ol (CID 60898810) is 2-(3,4,5-trimethoxyanilino)cycloheptan-1-ol.
What is the SMILES notation for 2-(3,4,5-trimethoxyanilino)cycloheptan-1-ol?
The canonical SMILES for 2-(3,4,5-trimethoxyanilino)cycloheptan-1-ol is COc1cc(NC2CCCCCC2O)cc(OC)c1OC.
What is the InChIKey of 2-(3,4,5-trimethoxyanilino)cycloheptan-1-ol?
The InChIKey is PUMMGOMXWHYPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-19-14-9-11(10-15(20-2)16(14)21-3)17-12-7-5-4-6-8-13(12)18/h9-10,12-13,17-18H,4-8H2,1-3H3.
What are the key properties of 2-(3,4,5-trimethoxyanilino)cycloheptan-1-ol?
2-(3,4,5-trimethoxyanilino)cycloheptan-1-ol has a molecular weight of 295.38 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxyanilino)cycloheptan-1-ol is sourced from PubChem (CID 60898810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).