methyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate

C17H24ClNO2 — CID 65085708

IUPACmethyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCCC(C)(C)CC1
InChIInChI=1S/C17H24ClNO2/c1-16(2)8-5-9-17(11-10-16,15(20)21-3)19-14-7-4-6-13(18)12-14/h4,6-7,12,19H,5,8-11H2,1-3H3
InChIKeyTZNBYCMKRRLQES-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.65
Rot. Bonds3

About methyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate

methyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate (PubChem CID 65085708) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is methyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate
PubChem CID65085708
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Namemethyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(Cl)c2)CCCC(C)(C)CC1
InChIInChI=1S/C17H24ClNO2/c1-16(2)8-5-9-17(11-10-16,15(20)21-3)19-14-7-4-6-13(18)12-14/h4,6-7,12,19H,5,8-11H2,1-3H3
InChIKeyTZNBYCMKRRLQES-UHFFFAOYSA-N
XLogP4.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(3-chloroanilino)-4-ethylcyclohexane-1-carboxylate
CID 63524804
methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate
CID 62389643
methyl 3-(3-chloroanilino)-1,1-dioxothiane-3-carboxylate
CID 63921869
methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate
CID 54890364
methyl 1-[4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate
CID 137463944
1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carbonitrile
CID 65088439
methyl 1'-(3-chloroanilino)-2-(3-oxopropyl)spiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-carboxylate
CID 164583154
1-(3-chloroanilino)-2,2-dimethylcyclopentane-1-carboxylic acid
CID 79856476
methyl 1-(3-bromo-4-chloroanilino)cyclopropane-1-carboxylate
CID 103439462
methyl 2'-bromo-1-(3-chloroanilino)-6'-methoxy-5'-methylspiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164583400
methyl 1-(3-chloroanilino)-2'-(3-hydroxyphenyl)spiro[cyclohexane-4,1'-indene]-1-carboxylate
CID 164582326
1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid
CID 65088679

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate?
The IUPAC name of methyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate (CID 65085708) is methyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate?
The canonical SMILES for methyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate is COC(=O)C1(Nc2cccc(Cl)c2)CCCC(C)(C)CC1.
What is the InChIKey of methyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate?
The InChIKey is TZNBYCMKRRLQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-16(2)8-5-9-17(11-10-16,15(20)21-3)19-14-7-4-6-13(18)12-14/h4,6-7,12,19H,5,8-11H2,1-3H3.
What are the key properties of methyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate?
methyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate has a molecular weight of 309.84 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate is sourced from PubChem (CID 65085708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).