3-(4-methylanilino)cyclobutane-1-carboxylic acid

C12H15NO2 — CID 117027720

IUPAC3-(4-methylanilino)cyclobutane-1-carboxylic acid
SMILESCc1ccc(NC2CC(C(=O)O)C2)cc1
InChIInChI=1S/C12H15NO2/c1-8-2-4-10(5-3-8)13-11-6-9(7-11)12(14)15/h2-5,9,11,13H,6-7H2,1H3,(H,14,15)
InChIKeyCFHKUBHPPIVZQP-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.27
Rot. Bonds3

About 3-(4-methylanilino)cyclobutane-1-carboxylic acid

3-(4-methylanilino)cyclobutane-1-carboxylic acid (PubChem CID 117027720) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 3-(4-methylanilino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylanilino)cyclobutane-1-carboxylic acid
PubChem CID117027720
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name3-(4-methylanilino)cyclobutane-1-carboxylic acid
SMILESCc1ccc(NC2CC(C(=O)O)C2)cc1
InChIInChI=1S/C12H15NO2/c1-8-2-4-10(5-3-8)13-11-6-9(7-11)12(14)15/h2-5,9,11,13H,6-7H2,1H3,(H,14,15)
InChIKeyCFHKUBHPPIVZQP-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-acetylanilino)cyclobutane-1-carboxylic acid
CID 117027767
3-[(4-methylphenyl)methylamino]cyclobutane-1-carboxylic acid
CID 117027705
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclobutane-1-carboxylic acid
CID 117027778
1-[4-(4-methylanilino)piperidin-1-yl]ethanone
CID 5307205
4-[[3-(4-methylphenyl)cyclobutyl]amino]phenol
CID 43742864
(2S,4S)-4-(4-methylanilino)-5-oxopyrrolidine-2-carboxylic acid
CID 14442454
N-[4-(cyclopentylamino)phenyl]-4-methylbenzamide
CID 112980589
4-methyl-2-[(4-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114390370
N-[4-[(3-methylcyclobutyl)amino]phenyl]cyclopropanecarboxamide
CID 104860025
3-N-(4-methylphenyl)cyclopentane-1,3-diamine
CID 79461968
cis-(1R,3S)-3-[[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678002
3-(4-ethylsulfonylanilino)cyclohexane-1-carboxylic acid
CID 63042415

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylanilino)cyclobutane-1-carboxylic acid?
The IUPAC name of 3-(4-methylanilino)cyclobutane-1-carboxylic acid (CID 117027720) is 3-(4-methylanilino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-(4-methylanilino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-(4-methylanilino)cyclobutane-1-carboxylic acid is Cc1ccc(NC2CC(C(=O)O)C2)cc1.
What is the InChIKey of 3-(4-methylanilino)cyclobutane-1-carboxylic acid?
The InChIKey is CFHKUBHPPIVZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-8-2-4-10(5-3-8)13-11-6-9(7-11)12(14)15/h2-5,9,11,13H,6-7H2,1H3,(H,14,15).
What are the key properties of 3-(4-methylanilino)cyclobutane-1-carboxylic acid?
3-(4-methylanilino)cyclobutane-1-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylanilino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117027720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).