1-(3-methylanilino)cyclobutane-1-carboxylic acid

C12H15NO2 — CID 62389633

IUPAC1-(3-methylanilino)cyclobutane-1-carboxylic acid
SMILESCc1cccc(NC2(C(=O)O)CCC2)c1
InChIInChI=1S/C12H15NO2/c1-9-4-2-5-10(8-9)13-12(11(14)15)6-3-7-12/h2,4-5,8,13H,3,6-7H2,1H3,(H,14,15)
InChIKeyDYFIGQMAZGKOKU-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.41
Rot. Bonds3

About 1-(3-methylanilino)cyclobutane-1-carboxylic acid

1-(3-methylanilino)cyclobutane-1-carboxylic acid (PubChem CID 62389633) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-(3-methylanilino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylanilino)cyclobutane-1-carboxylic acid
PubChem CID62389633
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name1-(3-methylanilino)cyclobutane-1-carboxylic acid
SMILESCc1cccc(NC2(C(=O)O)CCC2)c1
InChIInChI=1S/C12H15NO2/c1-9-4-2-5-10(8-9)13-12(11(14)15)6-3-7-12/h2,4-5,8,13H,3,6-7H2,1H3,(H,14,15)
InChIKeyDYFIGQMAZGKOKU-UHFFFAOYSA-N
XLogP2.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-methylanilino)thiane-4-carboxylic acid
CID 55137542
3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid
CID 60993631
4-(3-methylanilino)-1-propylazepane-4-carboxylic acid
CID 65075650
1-(3-methylanilino)cyclohexane-1-carboxamide
CID 54892073
1-(3-methylanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 64758435
1-benzyl-4-(3-methylanilino)piperidine-4-carboxylic acid
CID 21193445
1-cyclopropyl-3-(3-methylanilino)pyrrolidine-3-carboxylic acid
CID 62975481
methyl 3-cyclopropyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 64625236
1-(3-fluoro-4-methylanilino)cyclopentane-1-carboxylic acid
CID 114990350
4-(3-methylanilino)-1,1-dioxothiane-4-carboxamide
CID 54983212
1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid
CID 65084949
3-methyl-1-(3-methylanilino)cyclobutane-1-carboxamide
CID 103563298

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylanilino)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-methylanilino)cyclobutane-1-carboxylic acid (CID 62389633) is 1-(3-methylanilino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-methylanilino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-methylanilino)cyclobutane-1-carboxylic acid is Cc1cccc(NC2(C(=O)O)CCC2)c1.
What is the InChIKey of 1-(3-methylanilino)cyclobutane-1-carboxylic acid?
The InChIKey is DYFIGQMAZGKOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9-4-2-5-10(8-9)13-12(11(14)15)6-3-7-12/h2,4-5,8,13H,3,6-7H2,1H3,(H,14,15).
What are the key properties of 1-(3-methylanilino)cyclobutane-1-carboxylic acid?
1-(3-methylanilino)cyclobutane-1-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylanilino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 62389633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).