2-[3-bromo-2-(cyclopropylmethoxy)anilino]benzoic acid

C17H16BrNO3 — CID 156702945

IUPAC2-[3-bromo-2-(cyclopropylmethoxy)anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1cccc(Br)c1OCC1CC1
InChIInChI=1S/C17H16BrNO3/c18-13-5-3-7-15(16(13)22-10-11-8-9-11)19-14-6-2-1-4-12(14)17(20)21/h1-7,11,19H,8-10H2,(H,20,21)
InChIKeyUTRYMFNMPREVFJ-UHFFFAOYSA-N
MW362.22 g/mol
LogP4.68
Rot. Bonds6

About 2-[3-bromo-2-(cyclopropylmethoxy)anilino]benzoic acid

2-[3-bromo-2-(cyclopropylmethoxy)anilino]benzoic acid (PubChem CID 156702945) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is 2-[3-bromo-2-(cyclopropylmethoxy)anilino]benzoic acid.

Molecular Properties

Compound Name2-[3-bromo-2-(cyclopropylmethoxy)anilino]benzoic acid
PubChem CID156702945
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name2-[3-bromo-2-(cyclopropylmethoxy)anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1cccc(Br)c1OCC1CC1
InChIInChI=1S/C17H16BrNO3/c18-13-5-3-7-15(16(13)22-10-11-8-9-11)19-14-6-2-1-4-12(14)17(20)21/h1-7,11,19H,8-10H2,(H,20,21)
InChIKeyUTRYMFNMPREVFJ-UHFFFAOYSA-N
XLogP4.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-(cyclopropylmethoxymethoxy)benzoic acid
CID 106929648
2-[3-bromo-2-(cyclopropylmethoxy)phenyl]acetic acid
CID 117458880
2-(cyclopropylmethoxy)-3-fluorobenzoic acid
CID 62650953
3-[3-bromo-2-(cyclopropylmethoxy)phenyl]propanoic acid
CID 117481659
3-bromo-2-(cyclopropylmethoxy)-N-methoxy-N-methylbenzamide
CID 87521421
N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine
CID 59724543
1-bromo-2-(cyclopropylmethoxy)-3-fluorobenzene
CID 59382984
2-(2-ethoxyanilino)benzoic acid
CID 726510
5-amino-2-(cyclopropylmethoxy)benzoic acid
CID 43560606
2-bromo-1-[2-(cyclopropylmethoxy)phenyl]ethanone
CID 95927871
3-chloro-2-(cyclobutylmethoxy)benzoic acid
CID 112611920
2-(cyclohexylmethoxy)-3-fluorobenzoic acid
CID 62650140

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(cyclopropylmethoxy)anilino]benzoic acid?
The IUPAC name of 2-[3-bromo-2-(cyclopropylmethoxy)anilino]benzoic acid (CID 156702945) is 2-[3-bromo-2-(cyclopropylmethoxy)anilino]benzoic acid.
What is the SMILES notation for 2-[3-bromo-2-(cyclopropylmethoxy)anilino]benzoic acid?
The canonical SMILES for 2-[3-bromo-2-(cyclopropylmethoxy)anilino]benzoic acid is O=C(O)c1ccccc1Nc1cccc(Br)c1OCC1CC1.
What is the InChIKey of 2-[3-bromo-2-(cyclopropylmethoxy)anilino]benzoic acid?
The InChIKey is UTRYMFNMPREVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c18-13-5-3-7-15(16(13)22-10-11-8-9-11)19-14-6-2-1-4-12(14)17(20)21/h1-7,11,19H,8-10H2,(H,20,21).
What are the key properties of 2-[3-bromo-2-(cyclopropylmethoxy)anilino]benzoic acid?
2-[3-bromo-2-(cyclopropylmethoxy)anilino]benzoic acid has a molecular weight of 362.22 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(cyclopropylmethoxy)anilino]benzoic acid is sourced from PubChem (CID 156702945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).