1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid

C17H24ClNO2 — CID 65088679

IUPAC1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid
SMILESCC(C)C1CCCC(Nc2cccc(Cl)c2)(C(=O)O)CC1
InChIInChI=1S/C17H24ClNO2/c1-12(2)13-5-4-9-17(10-8-13,16(20)21)19-15-7-3-6-14(18)11-15/h3,6-7,11-13,19H,4-5,8-10H2,1-2H3,(H,20,21)
InChIKeyMIRSCWVTHPUCHE-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.81
Rot. Bonds4

About 1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid

1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid (PubChem CID 65088679) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid
PubChem CID65088679
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid
SMILESCC(C)C1CCCC(Nc2cccc(Cl)c2)(C(=O)O)CC1
InChIInChI=1S/C17H24ClNO2/c1-12(2)13-5-4-9-17(10-8-13,16(20)21)19-15-7-3-6-14(18)11-15/h3,6-7,11-13,19H,4-5,8-10H2,1-2H3,(H,20,21)
InChIKeyMIRSCWVTHPUCHE-UHFFFAOYSA-N
XLogP4.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 103563444
1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 107449394
4-(3-chloroanilino)oxane-4-carboxylic acid
CID 60990859
1-(4-bromoanilino)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 63448970
N-(3-chlorophenyl)-4-propan-2-ylpiperidine-1-carboxamide
CID 59001093
1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid
CID 65084949
methyl 1-(3-methylanilino)-3-propan-2-ylcyclohexane-1-carboxylate
CID 107449378
1-(3-methylanilino)cyclobutane-1-carboxylic acid
CID 62389633
methyl 1-(3-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate
CID 107449389
methyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate
CID 65085708
1-(3-chloroanilino)-2,2-dimethylcyclopentane-1-carboxylic acid
CID 79856476
1-anilino-4-tert-butylcycloheptane-1-carboxylic acid
CID 65095079

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid?
The IUPAC name of 1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid (CID 65088679) is 1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid is CC(C)C1CCCC(Nc2cccc(Cl)c2)(C(=O)O)CC1.
What is the InChIKey of 1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid?
The InChIKey is MIRSCWVTHPUCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-12(2)13-5-4-9-17(10-8-13,16(20)21)19-15-7-3-6-14(18)11-15/h3,6-7,11-13,19H,4-5,8-10H2,1-2H3,(H,20,21).
What are the key properties of 1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid?
1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid has a molecular weight of 309.84 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 65088679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).