3-bromo-4-[(cyclopropylamino)methyl]benzoic acid

C11H12BrNO2 — CID 103230289

IUPAC3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CC2)c(Br)c1
InChIInChI=1S/C11H12BrNO2/c12-10-5-7(11(14)15)1-2-8(10)6-13-9-3-4-9/h1-2,5,9,13H,3-4,6H2,(H,14,15)
InChIKeyKQJYDOCEDWOWIS-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.40
Rot. Bonds4

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

3-bromo-4-[(cyclopropylamino)methyl]benzoic acid (PubChem CID 103230289) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 3-bromo-4-[(cyclopropylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
PubChem CID103230289
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC2CC2)c(Br)c1
InChIInChI=1S/C11H12BrNO2/c12-10-5-7(11(14)15)1-2-8(10)6-13-9-3-4-9/h1-2,5,9,13H,3-4,6H2,(H,14,15)
InChIKeyKQJYDOCEDWOWIS-UHFFFAOYSA-N
XLogP2.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-bromo-4-[(cyclopropylamino)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

3-bromo-4-[(cycloheptylamino)methyl]benzoic acid
CID 103237239
3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 103245649
4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)methyl]-3-bromobenzoic acid
CID 103260544
3-bromo-4-[(cyclohexylmethylamino)methyl]benzoic acid
CID 103237839
methyl 3-bromo-4-[[(1-oxothian-4-yl)amino]methyl]benzoate
CID 102766865
methyl 3-bromo-4-[[(3-methylcyclopentyl)amino]methyl]benzoate
CID 102766910
3-bromo-4-(chloromethyl)benzoic acid
CID 91883093
3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid
CID 103236930
3-bromo-4-[(3-cyclopentylpropylamino)methyl]benzoic acid
CID 106004214
3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid
CID 107452338
4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid
CID 103242986
3-[(cyclopropylamino)methyl]-1-benzothiophene-6-carboxylic acid
CID 117178191

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(cyclopropylamino)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(cyclopropylamino)methyl]benzoic acid (CID 103230289) is 3-bromo-4-[(cyclopropylamino)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(cyclopropylamino)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(cyclopropylamino)methyl]benzoic acid is O=C(O)c1ccc(CNC2CC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(cyclopropylamino)methyl]benzoic acid?
The InChIKey is KQJYDOCEDWOWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c12-10-5-7(11(14)15)1-2-8(10)6-13-9-3-4-9/h1-2,5,9,13H,3-4,6H2,(H,14,15).
What are the key properties of 3-bromo-4-[(cyclopropylamino)methyl]benzoic acid?
3-bromo-4-[(cyclopropylamino)methyl]benzoic acid has a molecular weight of 270.13 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(cyclopropylamino)methyl]benzoic acid is sourced from PubChem (CID 103230289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).