methyl 1-(4-chloroanilino)-4-methylcyclohexane-1-carboxylate

C15H20ClNO2 — CID 54890558

IUPACmethyl 1-(4-chloroanilino)-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(Nc2ccc(Cl)cc2)CCC(C)CC1
InChIInChI=1S/C15H20ClNO2/c1-11-7-9-15(10-8-11,14(18)19-2)17-13-5-3-12(16)4-6-13/h3-6,11,17H,7-10H2,1-2H3
InChIKeyCMGKOPNVJWPKQS-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.87
Rot. Bonds3

About methyl 1-(4-chloroanilino)-4-methylcyclohexane-1-carboxylate

methyl 1-(4-chloroanilino)-4-methylcyclohexane-1-carboxylate (PubChem CID 54890558) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is methyl 1-(4-chloroanilino)-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chloroanilino)-4-methylcyclohexane-1-carboxylate
PubChem CID54890558
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Namemethyl 1-(4-chloroanilino)-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(Nc2ccc(Cl)cc2)CCC(C)CC1
InChIInChI=1S/C15H20ClNO2/c1-11-7-9-15(10-8-11,14(18)19-2)17-13-5-3-12(16)4-6-13/h3-6,11,17H,7-10H2,1-2H3
InChIKeyCMGKOPNVJWPKQS-UHFFFAOYSA-N
XLogP3.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(4-chloroanilino)-4-propan-2-ylcyclohexane-1-carboxylate
CID 63525579
methyl 1-(4-fluoroanilino)-4-methylcyclohexane-1-carboxylate
CID 54889652
methyl 3-(4-chloroanilino)-5-methylthiolane-3-carboxylate
CID 79949297
methyl 1-(4-iodoanilino)cyclopropane-1-carboxylate
CID 90299079
methyl 1-(2-fluoroanilino)-4-methylcycloheptane-1-carboxylate
CID 65085053
methyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate
CID 63524804
methyl 1-(3-bromo-4-chloroanilino)cyclopropane-1-carboxylate
CID 103439462
1-(4-methoxyanilino)-3-methylcyclopentane-1-carboxamide
CID 64516643
1-(4-chloroanilino)-2,4-dimethylcyclohexane-1-carboxylic acid
CID 64755570
methyl 1-(4-methoxyanilino)cyclohexane-1-carboxylate
CID 54890159
1-anilino-4-methylcyclohexane-1-carboxamide
CID 54889334
1-(4-carbamoylanilino)-4-methylcyclohexane-1-carboxylic acid
CID 61289571

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chloroanilino)-4-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(4-chloroanilino)-4-methylcyclohexane-1-carboxylate (CID 54890558) is methyl 1-(4-chloroanilino)-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(4-chloroanilino)-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(4-chloroanilino)-4-methylcyclohexane-1-carboxylate is COC(=O)C1(Nc2ccc(Cl)cc2)CCC(C)CC1.
What is the InChIKey of methyl 1-(4-chloroanilino)-4-methylcyclohexane-1-carboxylate?
The InChIKey is CMGKOPNVJWPKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-11-7-9-15(10-8-11,14(18)19-2)17-13-5-3-12(16)4-6-13/h3-6,11,17H,7-10H2,1-2H3.
What are the key properties of methyl 1-(4-chloroanilino)-4-methylcyclohexane-1-carboxylate?
methyl 1-(4-chloroanilino)-4-methylcyclohexane-1-carboxylate has a molecular weight of 281.78 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chloroanilino)-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 54890558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).