3-[N-methyl-4-(2-methylpropyl)anilino]cyclobutane-1-carboxylic acid

C16H23NO2 — CID 117042861

IUPAC3-[N-methyl-4-(2-methylpropyl)anilino]cyclobutane-1-carboxylic acid
SMILESCC(C)Cc1ccc(N(C)C2CC(C(=O)O)C2)cc1
InChIInChI=1S/C16H23NO2/c1-11(2)8-12-4-6-14(7-5-12)17(3)15-9-13(10-15)16(18)19/h4-7,11,13,15H,8-10H2,1-3H3,(H,18,19)
InChIKeyALWHXQZTRIPABR-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.18
Rot. Bonds5

About 3-[N-methyl-4-(2-methylpropyl)anilino]cyclobutane-1-carboxylic acid

3-[N-methyl-4-(2-methylpropyl)anilino]cyclobutane-1-carboxylic acid (PubChem CID 117042861) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-[N-methyl-4-(2-methylpropyl)anilino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[N-methyl-4-(2-methylpropyl)anilino]cyclobutane-1-carboxylic acid
PubChem CID117042861
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-[N-methyl-4-(2-methylpropyl)anilino]cyclobutane-1-carboxylic acid
SMILESCC(C)Cc1ccc(N(C)C2CC(C(=O)O)C2)cc1
InChIInChI=1S/C16H23NO2/c1-11(2)8-12-4-6-14(7-5-12)17(3)15-9-13(10-15)16(18)19/h4-7,11,13,15H,8-10H2,1-3H3,(H,18,19)
InChIKeyALWHXQZTRIPABR-UHFFFAOYSA-N
XLogP3.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[N-methyl-4-(2-methylpropyl)anilino]cyclohexan-1-ol
CID 115149409
3-(4-tert-butyl-N-methylanilino)cyclobutane-1-carboxylic acid
CID 117042841
N-methyl-N-[4-(2-methylpropyl)phenyl]carbamoyl chloride
CID 115194464
2-hydroxy-N-methyl-N-[4-(2-methylpropyl)phenyl]acetamide
CID 115139668
trans-(1R,2R)-2-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid
CID 94682447
3-[benzyl(methyl)amino]cyclobutane-1-carboxylic acid
CID 117038263
2-[[4-(2-methylpropyl)anilino]methyl]cyclopropane-1-carboxylic acid
CID 115221256
[N-methyl-4-(2-methylpropyl)anilino]methanol
CID 115228791
4-[[4-(2-methylpropyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 166193453
3-[(3,4-dimethylphenyl)methyl-methylamino]cyclobutane-1-carboxylic acid
CID 117042949
cis-(1S,3R)-3-[[4-(2-methylpropyl)phenoxy]methyl]cyclohexane-1-carboxylic acid
CID 59134584
[3-[[N-methyl-4-(2-methylpropyl)anilino]methyl]oxetan-3-yl]methanol
CID 115248876

Frequently Asked Questions

What is the IUPAC name of 3-[N-methyl-4-(2-methylpropyl)anilino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[N-methyl-4-(2-methylpropyl)anilino]cyclobutane-1-carboxylic acid (CID 117042861) is 3-[N-methyl-4-(2-methylpropyl)anilino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[N-methyl-4-(2-methylpropyl)anilino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[N-methyl-4-(2-methylpropyl)anilino]cyclobutane-1-carboxylic acid is CC(C)Cc1ccc(N(C)C2CC(C(=O)O)C2)cc1.
What is the InChIKey of 3-[N-methyl-4-(2-methylpropyl)anilino]cyclobutane-1-carboxylic acid?
The InChIKey is ALWHXQZTRIPABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11(2)8-12-4-6-14(7-5-12)17(3)15-9-13(10-15)16(18)19/h4-7,11,13,15H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[N-methyl-4-(2-methylpropyl)anilino]cyclobutane-1-carboxylic acid?
3-[N-methyl-4-(2-methylpropyl)anilino]cyclobutane-1-carboxylic acid has a molecular weight of 261.37 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-methyl-4-(2-methylpropyl)anilino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117042861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).