4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid

C12H16BrNO3 — CID 115220506

IUPAC4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid
SMILESCOc1ccc(NCCC(C)C(=O)O)cc1Br
InChIInChI=1S/C12H16BrNO3/c1-8(12(15)16)5-6-14-9-3-4-11(17-2)10(13)7-9/h3-4,7-8,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyMILDMTDNZUNXGO-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.98
Rot. Bonds6

About 4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid

4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid (PubChem CID 115220506) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid
PubChem CID115220506
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid
SMILESCOc1ccc(NCCC(C)C(=O)O)cc1Br
InChIInChI=1S/C12H16BrNO3/c1-8(12(15)16)5-6-14-9-3-4-11(17-2)10(13)7-9/h3-4,7-8,14H,5-6H2,1-2H3,(H,15,16)
InChIKeyMILDMTDNZUNXGO-UHFFFAOYSA-N
XLogP2.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromo-4-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid
CID 80541052
4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid
CID 107275586
3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid
CID 82867283
3-(3-fluoro-4-methoxyanilino)-2-methylpropanoic acid
CID 43538671
4-(2-methoxy-4-propan-2-ylanilino)-2-methylbutanoic acid
CID 115220531
4-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid
CID 80537436
(E)-4-(3-bromo-4-methoxyanilino)-3-methylbut-2-enoic acid
CID 103252313
1-[(3-bromo-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242707
4-(2,4-dimethoxy-3-methylanilino)-2-methylbutanoic acid
CID 115220535
2-amino-3-(3-bromo-4-methoxyanilino)-3-oxopropanoic acid
CID 115179084
1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine
CID 115135624
3-bromo-4-methoxy-N-(3-methoxy-2-methylpropyl)aniline
CID 116501354

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid?
The IUPAC name of 4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid (CID 115220506) is 4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid?
The canonical SMILES for 4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid is COc1ccc(NCCC(C)C(=O)O)cc1Br.
What is the InChIKey of 4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid?
The InChIKey is MILDMTDNZUNXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-8(12(15)16)5-6-14-9-3-4-11(17-2)10(13)7-9/h3-4,7-8,14H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid?
4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid has a molecular weight of 302.17 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid is sourced from PubChem (CID 115220506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).