methyl 1-(3-methylanilino)-3-propan-2-ylcyclohexane-1-carboxylate

C18H27NO2 — CID 107449378

IUPACmethyl 1-(3-methylanilino)-3-propan-2-ylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(C)c2)CCCC(C(C)C)C1
InChIInChI=1S/C18H27NO2/c1-13(2)15-8-6-10-18(12-15,17(20)21-4)19-16-9-5-7-14(3)11-16/h5,7,9,11,13,15,19H,6,8,10,12H2,1-4H3
InChIKeyQJCPXJDNJRHCMN-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.16
Rot. Bonds4

About methyl 1-(3-methylanilino)-3-propan-2-ylcyclohexane-1-carboxylate

methyl 1-(3-methylanilino)-3-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 107449378) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is methyl 1-(3-methylanilino)-3-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methylanilino)-3-propan-2-ylcyclohexane-1-carboxylate
PubChem CID107449378
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Namemethyl 1-(3-methylanilino)-3-propan-2-ylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(C)c2)CCCC(C(C)C)C1
InChIInChI=1S/C18H27NO2/c1-13(2)15-8-6-10-18(12-15,17(20)21-4)19-16-9-5-7-14(3)11-16/h5,7,9,11,13,15,19H,6,8,10,12H2,1-4H3
InChIKeyQJCPXJDNJRHCMN-UHFFFAOYSA-N
XLogP4.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(3-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate
CID 107449389
methyl 3-cyclopropyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 64625236
methyl 1-(4-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate
CID 107449387
methyl 8-methyl-3-(3-methylanilino)-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 60994641
3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid
CID 60993631
methyl 4-ethyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 60994222
methyl 1-methyl-3-(3-methylanilino)pyrrolidine-3-carboxylate
CID 62975666
1-(3-methylanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 64758435
1-(3-methylanilino)cyclobutane-1-carboxylic acid
CID 62389633
1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 107449394
1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid
CID 65088679
methyl 2-methyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 54890332

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methylanilino)-3-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(3-methylanilino)-3-propan-2-ylcyclohexane-1-carboxylate (CID 107449378) is methyl 1-(3-methylanilino)-3-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-methylanilino)-3-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(3-methylanilino)-3-propan-2-ylcyclohexane-1-carboxylate is COC(=O)C1(Nc2cccc(C)c2)CCCC(C(C)C)C1.
What is the InChIKey of methyl 1-(3-methylanilino)-3-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is QJCPXJDNJRHCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13(2)15-8-6-10-18(12-15,17(20)21-4)19-16-9-5-7-14(3)11-16/h5,7,9,11,13,15,19H,6,8,10,12H2,1-4H3.
What are the key properties of methyl 1-(3-methylanilino)-3-propan-2-ylcyclohexane-1-carboxylate?
methyl 1-(3-methylanilino)-3-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 289.42 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methylanilino)-3-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 107449378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).