2-[N-[(4-bromo-2-chlorophenyl)methyl]anilino]acetic acid

C15H13BrClNO2 — CID 104573758

IUPAC2-[N-[(4-bromo-2-chlorophenyl)methyl]anilino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Br)cc1Cl)c1ccccc1
InChIInChI=1S/C15H13BrClNO2/c16-12-7-6-11(14(17)8-12)9-18(10-15(19)20)13-4-2-1-3-5-13/h1-8H,9-10H2,(H,19,20)
InChIKeyPDHUXBISEGJBGN-UHFFFAOYSA-N
MW354.63 g/mol
LogP4.19
Rot. Bonds5

About 2-[N-[(4-bromo-2-chlorophenyl)methyl]anilino]acetic acid

2-[N-[(4-bromo-2-chlorophenyl)methyl]anilino]acetic acid (PubChem CID 104573758) has the molecular formula C15H13BrClNO2 and a molecular weight of 354.63 g/mol. Its IUPAC name is 2-[N-[(4-bromo-2-chlorophenyl)methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[(4-bromo-2-chlorophenyl)methyl]anilino]acetic acid
PubChem CID104573758
Molecular FormulaC15H13BrClNO2
Molecular Weight354.63 g/mol
Exact Mass352.98
IUPAC Name2-[N-[(4-bromo-2-chlorophenyl)methyl]anilino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Br)cc1Cl)c1ccccc1
InChIInChI=1S/C15H13BrClNO2/c16-12-7-6-11(14(17)8-12)9-18(10-15(19)20)13-4-2-1-3-5-13/h1-8H,9-10H2,(H,19,20)
InChIKeyPDHUXBISEGJBGN-UHFFFAOYSA-N
XLogP4.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.63
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid
CID 60839245
2-[N-[(4-bromo-5-chlorothiophen-2-yl)methyl]anilino]acetic acid
CID 102844970
2-[N-[(2-chloro-6-hydroxyphenyl)methyl]anilino]acetic acid
CID 114322179
3-chloro-4-[(N-ethylanilino)methyl]benzoic acid
CID 102669786
2-[N-[(2-hydroxy-5-methylphenyl)methyl]anilino]acetic acid
CID 65056920
2-[N-[(2-chloro-6-fluorophenyl)methyl]anilino]acetic acid
CID 39402744
3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid
CID 113471092
2-[4-chloro-N-[(2,4-dihydroxyphenyl)methyl]anilino]acetic acid
CID 65057701
2-[carboxymethyl-[(2,4-dichlorophenyl)methyl]amino]acetic acid
CID 55246702
2-[(4-bromo-2-chlorophenyl)methyl-propan-2-ylamino]acetamide
CID 48935476
2-[(4-bromo-2-chlorophenyl)methyl-ethylamino]-N-ethylacetamide
CID 48935568
N-[(4-bromo-2-chlorophenyl)methyl]-N-methylpropan-1-amine
CID 115598263

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(4-bromo-2-chlorophenyl)methyl]anilino]acetic acid?
The IUPAC name of 2-[N-[(4-bromo-2-chlorophenyl)methyl]anilino]acetic acid (CID 104573758) is 2-[N-[(4-bromo-2-chlorophenyl)methyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-[(4-bromo-2-chlorophenyl)methyl]anilino]acetic acid?
The canonical SMILES for 2-[N-[(4-bromo-2-chlorophenyl)methyl]anilino]acetic acid is O=C(O)CN(Cc1ccc(Br)cc1Cl)c1ccccc1.
What is the InChIKey of 2-[N-[(4-bromo-2-chlorophenyl)methyl]anilino]acetic acid?
The InChIKey is PDHUXBISEGJBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNO2/c16-12-7-6-11(14(17)8-12)9-18(10-15(19)20)13-4-2-1-3-5-13/h1-8H,9-10H2,(H,19,20).
What are the key properties of 2-[N-[(4-bromo-2-chlorophenyl)methyl]anilino]acetic acid?
2-[N-[(4-bromo-2-chlorophenyl)methyl]anilino]acetic acid has a molecular weight of 354.63 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(4-bromo-2-chlorophenyl)methyl]anilino]acetic acid is sourced from PubChem (CID 104573758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).