3-[2-(3-bromophenyl)ethyl-methylamino]cyclobutane-1-carboxylic acid

C14H18BrNO2 — CID 117043036

IUPAC3-[2-(3-bromophenyl)ethyl-methylamino]cyclobutane-1-carboxylic acid
SMILESCN(CCc1cccc(Br)c1)C1CC(C(=O)O)C1
InChIInChI=1S/C14H18BrNO2/c1-16(13-8-11(9-13)14(17)18)6-5-10-3-2-4-12(15)7-10/h2-4,7,11,13H,5-6,8-9H2,1H3,(H,17,18)
InChIKeyLUCMCDQOTYETRC-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.79
Rot. Bonds5

About 3-[2-(3-bromophenyl)ethyl-methylamino]cyclobutane-1-carboxylic acid

3-[2-(3-bromophenyl)ethyl-methylamino]cyclobutane-1-carboxylic acid (PubChem CID 117043036) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-[2-(3-bromophenyl)ethyl-methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-bromophenyl)ethyl-methylamino]cyclobutane-1-carboxylic acid
PubChem CID117043036
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name3-[2-(3-bromophenyl)ethyl-methylamino]cyclobutane-1-carboxylic acid
SMILESCN(CCc1cccc(Br)c1)C1CC(C(=O)O)C1
InChIInChI=1S/C14H18BrNO2/c1-16(13-8-11(9-13)14(17)18)6-5-10-3-2-4-12(15)7-10/h2-4,7,11,13H,5-6,8-9H2,1H3,(H,17,18)
InChIKeyLUCMCDQOTYETRC-UHFFFAOYSA-N
XLogP2.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[methyl-[(3-methylphenyl)methyl]amino]cyclobutane-1-carboxylic acid
CID 117042985
4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784849
4-[2-(3-bromophenyl)ethyl-methylamino]cyclohexane-1-carbonitrile
CID 115150304
3-[2-(3-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042488
1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid
CID 95404985
1-amino-N-[2-(3-bromophenyl)ethyl]-N-methylcyclopropane-1-carboxamide
CID 115190038
3-amino-N-[2-(3-bromophenyl)ethyl]-N,2-dimethylpropanamide
CID 115153894
5-[2-(3-bromophenyl)ethyl-methylamino]-5-oxopentanoic acid
CID 115163898
N-[2-(3-bromophenyl)ethyl]-N-methyl-3-sulfanylpropanamide
CID 115168103
3-(3-bromophenyl)-N-cyclohexyl-N-methylpropanamide
CID 112760384
N-[2-(3-bromophenyl)ethyl]-2-cyano-N-methylacetamide
CID 82134700
5-[2-(3-bromophenyl)ethyl-methylamino]-4-hydroxypentanoic acid
CID 115122814

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenyl)ethyl-methylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[2-(3-bromophenyl)ethyl-methylamino]cyclobutane-1-carboxylic acid (CID 117043036) is 3-[2-(3-bromophenyl)ethyl-methylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[2-(3-bromophenyl)ethyl-methylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[2-(3-bromophenyl)ethyl-methylamino]cyclobutane-1-carboxylic acid is CN(CCc1cccc(Br)c1)C1CC(C(=O)O)C1.
What is the InChIKey of 3-[2-(3-bromophenyl)ethyl-methylamino]cyclobutane-1-carboxylic acid?
The InChIKey is LUCMCDQOTYETRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-16(13-8-11(9-13)14(17)18)6-5-10-3-2-4-12(15)7-10/h2-4,7,11,13H,5-6,8-9H2,1H3,(H,17,18).
What are the key properties of 3-[2-(3-bromophenyl)ethyl-methylamino]cyclobutane-1-carboxylic acid?
3-[2-(3-bromophenyl)ethyl-methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 312.21 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenyl)ethyl-methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117043036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).