3-[[3-(4-bromo-2-methoxyphenyl)propylamino]methyl]benzoic acid

C18H20BrNO3 — CID 122032780

IUPAC3-[[3-(4-bromo-2-methoxyphenyl)propylamino]methyl]benzoic acid
SMILESCOc1cc(Br)ccc1CCCNCc1cccc(C(=O)O)c1
InChIInChI=1S/C18H20BrNO3/c1-23-17-11-16(19)8-7-14(17)6-3-9-20-12-13-4-2-5-15(10-13)18(21)22/h2,4-5,7-8,10-11,20H,3,6,9,12H2,1H3,(H,21,22)
InChIKeyJOOQRFBLWXKWOP-UHFFFAOYSA-N
MW378.27 g/mol
LogP3.88
Rot. Bonds8

About 3-[[3-(4-bromo-2-methoxyphenyl)propylamino]methyl]benzoic acid

3-[[3-(4-bromo-2-methoxyphenyl)propylamino]methyl]benzoic acid (PubChem CID 122032780) has the molecular formula C18H20BrNO3 and a molecular weight of 378.27 g/mol. Its IUPAC name is 3-[[3-(4-bromo-2-methoxyphenyl)propylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(4-bromo-2-methoxyphenyl)propylamino]methyl]benzoic acid
PubChem CID122032780
Molecular FormulaC18H20BrNO3
Molecular Weight378.27 g/mol
Exact Mass377.06
IUPAC Name3-[[3-(4-bromo-2-methoxyphenyl)propylamino]methyl]benzoic acid
SMILESCOc1cc(Br)ccc1CCCNCc1cccc(C(=O)O)c1
InChIInChI=1S/C18H20BrNO3/c1-23-17-11-16(19)8-7-14(17)6-3-9-20-12-13-4-2-5-15(10-13)18(21)22/h2,4-5,7-8,10-11,20H,3,6,9,12H2,1H3,(H,21,22)
InChIKeyJOOQRFBLWXKWOP-UHFFFAOYSA-N
XLogP3.88
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid
CID 115221812
N-[3-(4-bromo-2-methoxyphenyl)propyl]-2-hydroxyacetamide
CID 75503918
4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid
CID 122009749
3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid
CID 122030496
3-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid
CID 122033632
3-[(4-bromo-2,6-dimethoxyphenoxy)methyl]benzoic acid
CID 22681001
3-[(2-methoxyanilino)methyl]benzoic acid
CID 75357537
3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid
CID 108767636
3-[[[2-(4-bromophenyl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122030356
3-[(but-3-ynylamino)methyl]benzoic acid
CID 103251109
3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid
CID 103233798
phenyl-[3-[(3-trimethoxysilylpropylamino)methyl]phenyl]methanone
CID 176549486

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-bromo-2-methoxyphenyl)propylamino]methyl]benzoic acid?
The IUPAC name of 3-[[3-(4-bromo-2-methoxyphenyl)propylamino]methyl]benzoic acid (CID 122032780) is 3-[[3-(4-bromo-2-methoxyphenyl)propylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-(4-bromo-2-methoxyphenyl)propylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[3-(4-bromo-2-methoxyphenyl)propylamino]methyl]benzoic acid is COc1cc(Br)ccc1CCCNCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[3-(4-bromo-2-methoxyphenyl)propylamino]methyl]benzoic acid?
The InChIKey is JOOQRFBLWXKWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3/c1-23-17-11-16(19)8-7-14(17)6-3-9-20-12-13-4-2-5-15(10-13)18(21)22/h2,4-5,7-8,10-11,20H,3,6,9,12H2,1H3,(H,21,22).
What are the key properties of 3-[[3-(4-bromo-2-methoxyphenyl)propylamino]methyl]benzoic acid?
3-[[3-(4-bromo-2-methoxyphenyl)propylamino]methyl]benzoic acid has a molecular weight of 378.27 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-bromo-2-methoxyphenyl)propylamino]methyl]benzoic acid is sourced from PubChem (CID 122032780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).