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

C13H16BrNO2 — CID 102767076

IUPAC3-bromo-4-[[cyclopropylmethyl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1Br)CC1CC1
InChIInChI=1S/C13H16BrNO2/c1-15(7-9-2-3-9)8-11-5-4-10(13(16)17)6-12(11)14/h4-6,9H,2-3,7-8H2,1H3,(H,16,17)
InChIKeyZEEBYBVHQPAJAF-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.99
Rot. Bonds5

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

3-bromo-4-[[cyclopropylmethyl(methyl)amino]methyl]benzoic acid (PubChem CID 102767076) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-bromo-4-[[cyclopropylmethyl(methyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[[cyclopropylmethyl(methyl)amino]methyl]benzoic acid
PubChem CID102767076
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name3-bromo-4-[[cyclopropylmethyl(methyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1Br)CC1CC1
InChIInChI=1S/C13H16BrNO2/c1-15(7-9-2-3-9)8-11-5-4-10(13(16)17)6-12(11)14/h4-6,9H,2-3,7-8H2,1H3,(H,16,17)
InChIKeyZEEBYBVHQPAJAF-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-bromo-4-[[cyclohexylmethyl(methyl)amino]methyl]benzoate
CID 102767216
3-bromo-4-[cyclopropylmethyl(methyl)amino]benzoic acid
CID 82800575
3-[[cyclobutylmethyl(methyl)amino]methyl]-4-methoxybenzoic acid
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3-bromo-4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid
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3-bromo-4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]benzoic acid
CID 102767267
N-[(2-bromophenyl)methyl]-1-cyclopropyl-N-methylmethanamine
CID 60965915
3-bromo-4-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid
CID 102767025
4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid
CID 165458508
3-bromo-4-(cyclopropylmethoxymethyl)benzoic acid
CID 102765407
3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
CID 102767053
3-bromo-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzoic acid
CID 102768111
N-[(2-bromo-4-fluorophenyl)methyl]-1-cyclohexyl-N-methylmethanamine
CID 63458821

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[cyclopropylmethyl(methyl)amino]methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[[cyclopropylmethyl(methyl)amino]methyl]benzoic acid (CID 102767076) is 3-bromo-4-[[cyclopropylmethyl(methyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[[cyclopropylmethyl(methyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[[cyclopropylmethyl(methyl)amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1Br)CC1CC1.
What is the InChIKey of 3-bromo-4-[[cyclopropylmethyl(methyl)amino]methyl]benzoic acid?
The InChIKey is ZEEBYBVHQPAJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-15(7-9-2-3-9)8-11-5-4-10(13(16)17)6-12(11)14/h4-6,9H,2-3,7-8H2,1H3,(H,16,17).
What are the key properties of 3-bromo-4-[[cyclopropylmethyl(methyl)amino]methyl]benzoic acid?
3-bromo-4-[[cyclopropylmethyl(methyl)amino]methyl]benzoic acid has a molecular weight of 298.18 g/mol, XLogP of 2.99, 5 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]methyl]benzoic acid is sourced from PubChem (CID 102767076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).