methyl 2-methyl-1-(3-methylanilino)cyclohexane-1-carboxylate

C16H23NO2 — CID 54890332

IUPACmethyl 2-methyl-1-(3-methylanilino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(C)c2)CCCCC1C
InChIInChI=1S/C16H23NO2/c1-12-7-6-9-14(11-12)17-16(15(18)19-3)10-5-4-8-13(16)2/h6-7,9,11,13,17H,4-5,8,10H2,1-3H3
InChIKeyNGYJKEADGARULW-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.53
Rot. Bonds3

About methyl 2-methyl-1-(3-methylanilino)cyclohexane-1-carboxylate

methyl 2-methyl-1-(3-methylanilino)cyclohexane-1-carboxylate (PubChem CID 54890332) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl 2-methyl-1-(3-methylanilino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-1-(3-methylanilino)cyclohexane-1-carboxylate
PubChem CID54890332
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namemethyl 2-methyl-1-(3-methylanilino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(C)c2)CCCCC1C
InChIInChI=1S/C16H23NO2/c1-12-7-6-9-14(11-12)17-16(15(18)19-3)10-5-4-8-13(16)2/h6-7,9,11,13,17H,4-5,8,10H2,1-3H3
InChIKeyNGYJKEADGARULW-UHFFFAOYSA-N
XLogP3.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,3-dimethyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 64754340
methyl 1-(2-fluoroanilino)-2-methylcyclohexane-1-carboxylate
CID 54890793
methyl 3-cyclopropyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 64625236
methyl 4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 60994222
3-methyl-4-(3-methylanilino)piperidine-4-carboxylic acid
CID 114500554
methyl 1-(3-methylanilino)-3-propan-2-ylcyclohexane-1-carboxylate
CID 107449378
methyl 2,5-dimethyl-1-(4-methylanilino)cyclohexane-1-carboxylate
CID 64756171
3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid
CID 60993631
methyl 8-methyl-3-(3-methylanilino)-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 60994641
2-methyl-3-(3-methylanilino)oxolane-3-carboxylic acid
CID 82717416
methyl 3-methyl-4-(4-methylanilino)piperidine-4-carboxylate
CID 114500540
1-(3-methylanilino)cyclohexane-1-carboxamide
CID 54892073

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-1-(3-methylanilino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-methyl-1-(3-methylanilino)cyclohexane-1-carboxylate (CID 54890332) is methyl 2-methyl-1-(3-methylanilino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-methyl-1-(3-methylanilino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-methyl-1-(3-methylanilino)cyclohexane-1-carboxylate is COC(=O)C1(Nc2cccc(C)c2)CCCCC1C.
What is the InChIKey of methyl 2-methyl-1-(3-methylanilino)cyclohexane-1-carboxylate?
The InChIKey is NGYJKEADGARULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-7-6-9-14(11-12)17-16(15(18)19-3)10-5-4-8-13(16)2/h6-7,9,11,13,17H,4-5,8,10H2,1-3H3.
What are the key properties of methyl 2-methyl-1-(3-methylanilino)cyclohexane-1-carboxylate?
methyl 2-methyl-1-(3-methylanilino)cyclohexane-1-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-1-(3-methylanilino)cyclohexane-1-carboxylate is sourced from PubChem (CID 54890332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).