3-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylbenzoic acid

C19H16BrNO3 — CID 17058313

IUPAC3-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NCc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C19H16BrNO3/c1-12-2-3-14(19(22)23)10-17(12)21-11-16-8-9-18(24-16)13-4-6-15(20)7-5-13/h2-10,21H,11H2,1H3,(H,22,23)
InChIKeyMRKHBLXVLSLPTI-UHFFFAOYSA-N
MW386.25 g/mol
LogP5.33
Rot. Bonds5

About 3-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylbenzoic acid

3-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylbenzoic acid (PubChem CID 17058313) has the molecular formula C19H16BrNO3 and a molecular weight of 386.25 g/mol. Its IUPAC name is 3-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylbenzoic acid
PubChem CID17058313
Molecular FormulaC19H16BrNO3
Molecular Weight386.25 g/mol
Exact Mass385.03
IUPAC Name3-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NCc1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C19H16BrNO3/c1-12-2-3-14(19(22)23)10-17(12)21-11-16-8-9-18(24-16)13-4-6-15(20)7-5-13/h2-10,21H,11H2,1H3,(H,22,23)
InChIKeyMRKHBLXVLSLPTI-UHFFFAOYSA-N
XLogP5.33
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.25
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylamino]-4-methoxybenzoic acid
CID 17058773
4-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylamino]-3-methylbenzoic acid
CID 17058404
4-bromo-N-[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]benzamide
CID 28667730
4-[5-(methylaminomethyl)furan-2-yl]benzoic acid
CID 17056061
5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid
CID 103239510
4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-methylbenzoic acid
CID 64578614
4-[[5-(4-bromophenyl)furan-2-carbonyl]amino]-3-methylbenzoic acid
CID 28669670
4-methyl-3-[(2-methylpyrazol-3-yl)methylamino]benzoic acid
CID 19624653
azanium 4-[5-[(4-bromoanilino)methyl]furan-2-yl]-2-carboxyphenolate
CID 158465332
N-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-methylbenzamide
CID 9204101
3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylbenzoic acid
CID 102833297
5-bromo-2-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43787920

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylbenzoic acid (CID 17058313) is 3-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NCc1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 3-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylbenzoic acid?
The InChIKey is MRKHBLXVLSLPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO3/c1-12-2-3-14(19(22)23)10-17(12)21-11-16-8-9-18(24-16)13-4-6-15(20)7-5-13/h2-10,21H,11H2,1H3,(H,22,23).
What are the key properties of 3-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylbenzoic acid?
3-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylbenzoic acid has a molecular weight of 386.25 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-bromophenyl)furan-2-yl]methylamino]-4-methylbenzoic acid is sourced from PubChem (CID 17058313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).