methyl 1-anilinocyclohexane-1-carboxylate

C14H19NO2 — CID 54889634

IUPACmethyl 1-anilinocyclohexane-1-carboxylate
SMILESCOC(=O)C1(Nc2ccccc2)CCCCC1
InChIInChI=1S/C14H19NO2/c1-17-13(16)14(10-6-3-7-11-14)15-12-8-4-2-5-9-12/h2,4-5,8-9,15H,3,6-7,10-11H2,1H3
InChIKeyVZGXJGBFZLMRNW-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.97
Rot. Bonds3

About methyl 1-anilinocyclohexane-1-carboxylate

methyl 1-anilinocyclohexane-1-carboxylate (PubChem CID 54889634) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is methyl 1-anilinocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-anilinocyclohexane-1-carboxylate
PubChem CID54889634
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Namemethyl 1-anilinocyclohexane-1-carboxylate
SMILESCOC(=O)C1(Nc2ccccc2)CCCCC1
InChIInChI=1S/C14H19NO2/c1-17-13(16)14(10-6-3-7-11-14)15-12-8-4-2-5-9-12/h2,4-5,8-9,15H,3,6-7,10-11H2,1H3
InChIKeyVZGXJGBFZLMRNW-UHFFFAOYSA-N
XLogP2.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-anilinocyclohexane-1-carboxylate?
The IUPAC name of methyl 1-anilinocyclohexane-1-carboxylate (CID 54889634) is methyl 1-anilinocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-anilinocyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-anilinocyclohexane-1-carboxylate is COC(=O)C1(Nc2ccccc2)CCCCC1.
What is the InChIKey of methyl 1-anilinocyclohexane-1-carboxylate?
The InChIKey is VZGXJGBFZLMRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-17-13(16)14(10-6-3-7-11-14)15-12-8-4-2-5-9-12/h2,4-5,8-9,15H,3,6-7,10-11H2,1H3.
What are the key properties of methyl 1-anilinocyclohexane-1-carboxylate?
methyl 1-anilinocyclohexane-1-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-anilinocyclohexane-1-carboxylate is sourced from PubChem (CID 54889634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).