2-[(3-chlorophenyl)methyl-methylamino]cyclobutane-1-carboxylic acid

C13H16ClNO2 — CID 80996487

IUPAC2-[(3-chlorophenyl)methyl-methylamino]cyclobutane-1-carboxylic acid
SMILESCN(Cc1cccc(Cl)c1)C1CCC1C(=O)O
InChIInChI=1S/C13H16ClNO2/c1-15(12-6-5-11(12)13(16)17)8-9-3-2-4-10(14)7-9/h2-4,7,11-12H,5-6,8H2,1H3,(H,16,17)
InChIKeyAEIHMAJKSQNYSL-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.63
Rot. Bonds4

About 2-[(3-chlorophenyl)methyl-methylamino]cyclobutane-1-carboxylic acid

2-[(3-chlorophenyl)methyl-methylamino]cyclobutane-1-carboxylic acid (PubChem CID 80996487) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-methylamino]cyclobutane-1-carboxylic acid
PubChem CID80996487
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name2-[(3-chlorophenyl)methyl-methylamino]cyclobutane-1-carboxylic acid
SMILESCN(Cc1cccc(Cl)c1)C1CCC1C(=O)O
InChIInChI=1S/C13H16ClNO2/c1-15(12-6-5-11(12)13(16)17)8-9-3-2-4-10(14)7-9/h2-4,7,11-12H,5-6,8H2,1H3,(H,16,17)
InChIKeyAEIHMAJKSQNYSL-UHFFFAOYSA-N
XLogP2.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chlorophenyl)methyl-methylamino]cycloheptane-1-carboxylic acid
CID 63069357
2-[(3-bromophenyl)methyl-methylamino]cyclopentane-1-carboxylic acid
CID 63072969
N-[(3-chlorophenyl)methyl]-N-methylcyclopropanamine
CID 130877387
2-[(4-chlorophenyl)methyl-methylamino]-4-methylcyclohexane-1-carboxylic acid
CID 63072994
(3R,4R)-4-[(3-chlorophenyl)methyl-methylamino]-1,1-dioxothiolan-3-ol
CID 129366382
1-[(3-chlorophenyl)methyl-methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720767
(2S,4S)-N-[(3-chlorophenyl)methyl]-N,2-dimethylpiperidine-4-carboxamide
CID 120617586
4-[(3-chlorophenyl)methyl-ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672699
2-[2-(3-chlorophenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974491
1-[(3-chlorophenyl)methyl-methylcarbamoyl]piperidine-2-carboxylic acid
CID 61416937
4-amino-N-[(3-chlorophenyl)methyl]-N-methylcyclohexane-1-carboxamide
CID 54868902
1-[(3-chlorophenyl)methyl-methylamino]propan-2-one
CID 60650818

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-methylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[(3-chlorophenyl)methyl-methylamino]cyclobutane-1-carboxylic acid (CID 80996487) is 2-[(3-chlorophenyl)methyl-methylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-methylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-methylamino]cyclobutane-1-carboxylic acid is CN(Cc1cccc(Cl)c1)C1CCC1C(=O)O.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-methylamino]cyclobutane-1-carboxylic acid?
The InChIKey is AEIHMAJKSQNYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-15(12-6-5-11(12)13(16)17)8-9-3-2-4-10(14)7-9/h2-4,7,11-12H,5-6,8H2,1H3,(H,16,17).
What are the key properties of 2-[(3-chlorophenyl)methyl-methylamino]cyclobutane-1-carboxylic acid?
2-[(3-chlorophenyl)methyl-methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 253.73 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 80996487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).