5-chloro-N,N-diethyl-2-methylcyclohexane-1-carboxamide

C12H22ClNO — CID 86118726

IUPAC5-chloro-N,N-diethyl-2-methylcyclohexane-1-carboxamide
SMILESCCN(CC)C(=O)C1CC(Cl)CCC1C
InChIInChI=1S/C12H22ClNO/c1-4-14(5-2)12(15)11-8-10(13)7-6-9(11)3/h9-11H,4-8H2,1-3H3
InChIKeyBKYCMWCTAZCVRI-UHFFFAOYSA-N
MW231.77 g/mol
LogP2.90
Rot. Bonds3

About 5-chloro-N,N-diethyl-2-methylcyclohexane-1-carboxamide

5-chloro-N,N-diethyl-2-methylcyclohexane-1-carboxamide (PubChem CID 86118726) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is 5-chloro-N,N-diethyl-2-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name5-chloro-N,N-diethyl-2-methylcyclohexane-1-carboxamide
PubChem CID86118726
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC Name5-chloro-N,N-diethyl-2-methylcyclohexane-1-carboxamide
SMILESCCN(CC)C(=O)C1CC(Cl)CCC1C
InChIInChI=1S/C12H22ClNO/c1-4-14(5-2)12(15)11-8-10(13)7-6-9(11)3/h9-11H,4-8H2,1-3H3
InChIKeyBKYCMWCTAZCVRI-UHFFFAOYSA-N
XLogP2.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N,N-diethyl-2-methylcyclohexane-1-carboxamide?
The IUPAC name of 5-chloro-N,N-diethyl-2-methylcyclohexane-1-carboxamide (CID 86118726) is 5-chloro-N,N-diethyl-2-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 5-chloro-N,N-diethyl-2-methylcyclohexane-1-carboxamide?
The canonical SMILES for 5-chloro-N,N-diethyl-2-methylcyclohexane-1-carboxamide is CCN(CC)C(=O)C1CC(Cl)CCC1C.
What is the InChIKey of 5-chloro-N,N-diethyl-2-methylcyclohexane-1-carboxamide?
The InChIKey is BKYCMWCTAZCVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO/c1-4-14(5-2)12(15)11-8-10(13)7-6-9(11)3/h9-11H,4-8H2,1-3H3.
What are the key properties of 5-chloro-N,N-diethyl-2-methylcyclohexane-1-carboxamide?
5-chloro-N,N-diethyl-2-methylcyclohexane-1-carboxamide has a molecular weight of 231.77 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N,N-diethyl-2-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 86118726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).