3-bromo-4-[cyclopropylmethyl(methyl)amino]benzoic acid

C12H14BrNO2 — CID 82800575

IUPAC3-bromo-4-[cyclopropylmethyl(methyl)amino]benzoic acid
SMILESCN(CC1CC1)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H14BrNO2/c1-14(7-8-2-3-8)11-5-4-9(12(15)16)6-10(11)13/h4-6,8H,2-3,7H2,1H3,(H,15,16)
InChIKeyPNCZCSOJTDRKIY-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.99
Rot. Bonds4

About 3-bromo-4-[cyclopropylmethyl(methyl)amino]benzoic acid

3-bromo-4-[cyclopropylmethyl(methyl)amino]benzoic acid (PubChem CID 82800575) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 3-bromo-4-[cyclopropylmethyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[cyclopropylmethyl(methyl)amino]benzoic acid
PubChem CID82800575
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name3-bromo-4-[cyclopropylmethyl(methyl)amino]benzoic acid
SMILESCN(CC1CC1)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C12H14BrNO2/c1-14(7-8-2-3-8)11-5-4-9(12(15)16)6-10(11)13/h4-6,8H,2-3,7H2,1H3,(H,15,16)
InChIKeyPNCZCSOJTDRKIY-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[[cyclopropylmethyl(methyl)amino]methyl]benzoic acid
CID 102767076
3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide
CID 82799214
3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 82801528
3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 82801404
1-[3-bromo-4-[(2-hydroxy-2-methylpropyl)-methylamino]phenyl]ethanone
CID 79387300
3-bromo-4-[(3-chlorophenyl)methyl-methylamino]benzoic acid
CID 82800905
1-[3-bromo-4-[cyclobutylmethyl(methyl)amino]phenyl]ethanol
CID 62912014
3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 63711698
3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid
CID 102765407
3-amino-4-[cyclopropylmethyl(propan-2-yl)amino]benzoic acid
CID 55000222
3-bromo-4-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid
CID 82800570
3-bromo-5-[cyclohexylmethyl(methyl)amino]benzoic acid
CID 102822872

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[cyclopropylmethyl(methyl)amino]benzoic acid?
The IUPAC name of 3-bromo-4-[cyclopropylmethyl(methyl)amino]benzoic acid (CID 82800575) is 3-bromo-4-[cyclopropylmethyl(methyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[cyclopropylmethyl(methyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-4-[cyclopropylmethyl(methyl)amino]benzoic acid is CN(CC1CC1)c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[cyclopropylmethyl(methyl)amino]benzoic acid?
The InChIKey is PNCZCSOJTDRKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-14(7-8-2-3-8)11-5-4-9(12(15)16)6-10(11)13/h4-6,8H,2-3,7H2,1H3,(H,15,16).
What are the key properties of 3-bromo-4-[cyclopropylmethyl(methyl)amino]benzoic acid?
3-bromo-4-[cyclopropylmethyl(methyl)amino]benzoic acid has a molecular weight of 284.15 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[cyclopropylmethyl(methyl)amino]benzoic acid is sourced from PubChem (CID 82800575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).