1-(3-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid

C14H18ClNO2 — CID 103563444

IUPAC1-(3-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid
SMILESCC(C)C1CC(Nc2cccc(Cl)c2)(C(=O)O)C1
InChIInChI=1S/C14H18ClNO2/c1-9(2)10-7-14(8-10,13(17)18)16-12-5-3-4-11(15)6-12/h3-6,9-10,16H,7-8H2,1-2H3,(H,17,18)
InChIKeyFIILVRMGLBZAFT-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.64
Rot. Bonds4

About 1-(3-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid

1-(3-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid (PubChem CID 103563444) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-(3-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid
PubChem CID103563444
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name1-(3-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid
SMILESCC(C)C1CC(Nc2cccc(Cl)c2)(C(=O)O)C1
InChIInChI=1S/C14H18ClNO2/c1-9(2)10-7-14(8-10,13(17)18)16-12-5-3-4-11(15)6-12/h3-6,9-10,16H,7-8H2,1-2H3,(H,17,18)
InChIKeyFIILVRMGLBZAFT-UHFFFAOYSA-N
XLogP3.64
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloroanilino)-4-propan-2-ylcycloheptane-1-carboxylic acid
CID 65088679
N-(3-chlorophenyl)-4-propan-2-ylpiperidine-1-carboxamide
CID 59001093
4-(3-chloroanilino)oxane-4-carboxylic acid
CID 60990859
1-(4-chloroanilino)-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 107449394
1-(2-methylanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 103563434
ethyl 1-(3-methoxyanilino)-3-propan-2-ylcyclobutane-1-carboxylate
CID 103563491
3-(3-chloroanilino)-5-methylthiolane-3-carboxamide
CID 79950716
N-(3-chlorophenyl)-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 103655893
1-(3-chloroanilino)-2,2-dimethylcyclopentane-1-carboxylic acid
CID 79856476
1-[(3-chlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096058
[1-(3-chloroanilino)-5-methyl-2-propan-2-ylcyclohexyl]methanol
CID 63428390
3-(3-chloroanilino)-2-methyloxolane-3-carboxylic acid
CID 82719069

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid (CID 103563444) is 1-(3-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid is CC(C)C1CC(Nc2cccc(Cl)c2)(C(=O)O)C1.
What is the InChIKey of 1-(3-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid?
The InChIKey is FIILVRMGLBZAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-9(2)10-7-14(8-10,13(17)18)16-12-5-3-4-11(15)6-12/h3-6,9-10,16H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 1-(3-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid?
1-(3-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid has a molecular weight of 267.76 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 103563444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).