ethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate

C17H25NO2 — CID 118993829

IUPACethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(NCc2ccccc2)CC1
InChIInChI=1S/C17H25NO2/c1-3-20-16(19)17(2)11-9-15(10-12-17)18-13-14-7-5-4-6-8-14/h4-8,15,18H,3,9-13H2,1-2H3
InChIKeyXOZANGQIOBMEEE-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.29
Rot. Bonds5

About ethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate

ethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate (PubChem CID 118993829) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is ethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate
PubChem CID118993829
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nameethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(NCc2ccccc2)CC1
InChIInChI=1S/C17H25NO2/c1-3-20-16(19)17(2)11-9-15(10-12-17)18-13-14-7-5-4-6-8-14/h4-8,15,18H,3,9-13H2,1-2H3
InChIKeyXOZANGQIOBMEEE-UHFFFAOYSA-N
XLogP3.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate (CID 118993829) is ethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate is CCOC(=O)C1(C)CCC(NCc2ccccc2)CC1.
What is the InChIKey of ethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate?
The InChIKey is XOZANGQIOBMEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-20-16(19)17(2)11-9-15(10-12-17)18-13-14-7-5-4-6-8-14/h4-8,15,18H,3,9-13H2,1-2H3.
What are the key properties of ethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate?
ethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate has a molecular weight of 275.39 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzylamino)-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 118993829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).