4-[[2-[2-[(4-bromophenyl)methoxy]phenyl]ethylamino]methyl]-2-methylbenzoic acid

C24H24BrNO3 — CID 68781095

IUPAC4-[[2-[2-[(4-bromophenyl)methoxy]phenyl]ethylamino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNCCc2ccccc2OCc2ccc(Br)cc2)ccc1C(=O)O
InChIInChI=1S/C24H24BrNO3/c1-17-14-19(8-11-22(17)24(27)28)15-26-13-12-20-4-2-3-5-23(20)29-16-18-6-9-21(25)10-7-18/h2-11,14,26H,12-13,15-16H2,1H3,(H,27,28)
InChIKeyDETPCDWQMWKGQP-UHFFFAOYSA-N
MW454.36 g/mol
LogP5.37
Rot. Bonds9

About 4-[[2-[2-[(4-bromophenyl)methoxy]phenyl]ethylamino]methyl]-2-methylbenzoic acid

4-[[2-[2-[(4-bromophenyl)methoxy]phenyl]ethylamino]methyl]-2-methylbenzoic acid (PubChem CID 68781095) has the molecular formula C24H24BrNO3 and a molecular weight of 454.36 g/mol. Its IUPAC name is 4-[[2-[2-[(4-bromophenyl)methoxy]phenyl]ethylamino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[2-[2-[(4-bromophenyl)methoxy]phenyl]ethylamino]methyl]-2-methylbenzoic acid
PubChem CID68781095
Molecular FormulaC24H24BrNO3
Molecular Weight454.36 g/mol
Exact Mass453.09
IUPAC Name4-[[2-[2-[(4-bromophenyl)methoxy]phenyl]ethylamino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNCCc2ccccc2OCc2ccc(Br)cc2)ccc1C(=O)O
InChIInChI=1S/C24H24BrNO3/c1-17-14-19(8-11-22(17)24(27)28)15-26-13-12-20-4-2-3-5-23(20)29-16-18-6-9-21(25)10-7-18/h2-11,14,26H,12-13,15-16H2,1H3,(H,27,28)
InChIKeyDETPCDWQMWKGQP-UHFFFAOYSA-N
XLogP5.37
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.36
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[2-[2-[(4-bromophenyl)methoxy]phenyl]ethylamino]methyl]-2-methylbenzoic 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

N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 4715742
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207485
2-[2-methoxy-4-[[2-(2-methoxyphenyl)ethylamino]methyl]phenoxy]acetamide
CID 17207216
methyl 2-hydroxy-4-[3-(2-phenylmethoxyphenyl)propyl]benzoate
CID 18973824
2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride
CID 17207529
(5-bromo-2-phenylmethoxyphenyl)methylcarbamic acid
CID 68634173
2-methyl-4-[2-[2-(2-phenylethyl)phenyl]ethyl]benzoic acid
CID 22675489
4-[[(3-bromo-4-phenylmethoxyphenyl)methylamino]methyl]benzoic acid
CID 17158211
3-bromo-2-[2-(2-phenylmethoxyphenyl)ethyl]benzoic acid
CID 67659367
2-(2-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17207157
4-[[2-[(2,4-dimethylanilino)methyl]phenoxy]methyl]benzoic acid
CID 126124769
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292844

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-[(4-bromophenyl)methoxy]phenyl]ethylamino]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[2-[2-[(4-bromophenyl)methoxy]phenyl]ethylamino]methyl]-2-methylbenzoic acid (CID 68781095) is 4-[[2-[2-[(4-bromophenyl)methoxy]phenyl]ethylamino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[2-[2-[(4-bromophenyl)methoxy]phenyl]ethylamino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[2-[2-[(4-bromophenyl)methoxy]phenyl]ethylamino]methyl]-2-methylbenzoic acid is Cc1cc(CNCCc2ccccc2OCc2ccc(Br)cc2)ccc1C(=O)O.
What is the InChIKey of 4-[[2-[2-[(4-bromophenyl)methoxy]phenyl]ethylamino]methyl]-2-methylbenzoic acid?
The InChIKey is DETPCDWQMWKGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO3/c1-17-14-19(8-11-22(17)24(27)28)15-26-13-12-20-4-2-3-5-23(20)29-16-18-6-9-21(25)10-7-18/h2-11,14,26H,12-13,15-16H2,1H3,(H,27,28).
What are the key properties of 4-[[2-[2-[(4-bromophenyl)methoxy]phenyl]ethylamino]methyl]-2-methylbenzoic acid?
4-[[2-[2-[(4-bromophenyl)methoxy]phenyl]ethylamino]methyl]-2-methylbenzoic acid has a molecular weight of 454.36 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-[(4-bromophenyl)methoxy]phenyl]ethylamino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 68781095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).