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

C12H16BrNO2 — CID 165458508

IUPAC4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid
SMILESCCCN(C)Cc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H16BrNO2/c1-3-6-14(2)8-10-7-9(12(15)16)4-5-11(10)13/h4-5,7H,3,6,8H2,1-2H3,(H,15,16)
InChIKeyZFDNUDOPWLYFBD-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.99
Rot. Bonds5

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

4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid (PubChem CID 165458508) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid
PubChem CID165458508
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid
SMILESCCCN(C)Cc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H16BrNO2/c1-3-6-14(2)8-10-7-9(12(15)16)4-5-11(10)13/h4-5,7H,3,6,8H2,1-2H3,(H,15,16)
InChIKeyZFDNUDOPWLYFBD-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-3-[(dipropylamino)methyl]benzoic acid
CID 165452109
4-bromo-3-[[di(propan-2-yl)amino]methyl]benzoic acid
CID 165452110
4-bromo-3-(carboxymethyl)benzoic acid
CID 91882195
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
3-bromo-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzoic acid
CID 102768111
3-bromo-4-[[[2-(ethylamino)-2-oxoethyl]-methylamino]methyl]benzoic acid
CID 102767267
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
4-bromo-3-(chloromethyl)benzoic acid
CID 69200947
N-[(2-bromophenyl)methyl]-N-methylpropan-1-amine
CID 60776921
3-bromo-4-[[cyclopropylmethyl(methyl)amino]methyl]benzoic acid
CID 102767076
4-formyl-3-[[methyl(pentyl)amino]methyl]benzoic acid
CID 169026768
4-bromo-3-(methoxymethyl)benzoic acid
CID 19771229

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid?
The IUPAC name of 4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid (CID 165458508) is 4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid is CCCN(C)Cc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid?
The InChIKey is ZFDNUDOPWLYFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-6-14(2)8-10-7-9(12(15)16)4-5-11(10)13/h4-5,7H,3,6,8H2,1-2H3,(H,15,16).
What are the key properties of 4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid?
4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid has a molecular weight of 286.17 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 4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid is sourced from PubChem (CID 165458508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).