1-[(5-bromo-N,2-dimethylanilino)methyl]cyclobutane-1-carboxylic acid

C14H18BrNO2 — CID 115246466

IUPAC1-[(5-bromo-N,2-dimethylanilino)methyl]cyclobutane-1-carboxylic acid
SMILESCc1ccc(Br)cc1N(C)CC1(C(=O)O)CCC1
InChIInChI=1S/C14H18BrNO2/c1-10-4-5-11(15)8-12(10)16(2)9-14(13(17)18)6-3-7-14/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyVCADNYBDFRLHGU-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.45
Rot. Bonds4

About 1-[(5-bromo-N,2-dimethylanilino)methyl]cyclobutane-1-carboxylic acid

1-[(5-bromo-N,2-dimethylanilino)methyl]cyclobutane-1-carboxylic acid (PubChem CID 115246466) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-[(5-bromo-N,2-dimethylanilino)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-N,2-dimethylanilino)methyl]cyclobutane-1-carboxylic acid
PubChem CID115246466
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-[(5-bromo-N,2-dimethylanilino)methyl]cyclobutane-1-carboxylic acid
SMILESCc1ccc(Br)cc1N(C)CC1(C(=O)O)CCC1
InChIInChI=1S/C14H18BrNO2/c1-10-4-5-11(15)8-12(10)16(2)9-14(13(17)18)6-3-7-14/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyVCADNYBDFRLHGU-UHFFFAOYSA-N
XLogP3.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-bromo-2-fluoro-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242863
1-[(N,2,4-trimethylanilino)methyl]cyclohexane-1-carboxylic acid
CID 63495824
1-[[(4-bromothiophen-2-yl)-methylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246460
1-[(5-bromo-2-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116928808
1-[(5-fluoro-2-methoxy-N-methylanilino)methyl]cyclobutane-1-carboxylic acid
CID 115246442
5-(5-bromo-N,2-dimethylanilino)-4-hydroxypentanoic acid
CID 115122644
1-[(N,3-dimethylanilino)methyl]cyclohexane-1-carboxylic acid
CID 55055217
methyl 1-[(N,2-dimethylanilino)methyl]cyclobutane-1-carboxylate
CID 115247264
3-[(N,2,4,5-tetramethylanilino)methyl]oxetane-3-carboxylic acid
CID 115248373
N-(2,5-dimethylphenyl)-1-(hydroxymethyl)-N-methylcyclobutane-1-carboxamide
CID 115183981
N-(5-bromo-2-methylphenyl)-N-methyl-2-pyrrolidin-2-ylacetamide
CID 115160149
1-(5-bromo-2-methylphenyl)-1-methylurea
CID 115168285

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-N,2-dimethylanilino)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(5-bromo-N,2-dimethylanilino)methyl]cyclobutane-1-carboxylic acid (CID 115246466) is 1-[(5-bromo-N,2-dimethylanilino)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-N,2-dimethylanilino)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-N,2-dimethylanilino)methyl]cyclobutane-1-carboxylic acid is Cc1ccc(Br)cc1N(C)CC1(C(=O)O)CCC1.
What is the InChIKey of 1-[(5-bromo-N,2-dimethylanilino)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is VCADNYBDFRLHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10-4-5-11(15)8-12(10)16(2)9-14(13(17)18)6-3-7-14/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18).
What are the key properties of 1-[(5-bromo-N,2-dimethylanilino)methyl]cyclobutane-1-carboxylic acid?
1-[(5-bromo-N,2-dimethylanilino)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 312.21 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-N,2-dimethylanilino)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115246466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).