(E)-4-amino-4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)but-2-enoic acid

C14H18BrNO3 — CID 116940947

IUPAC(E)-4-amino-4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)but-2-enoic acid
SMILESCOc1c(C)c(C)c(Br)c(C)c1C(N)/C=C/C(=O)O
InChIInChI=1S/C14H18BrNO3/c1-7-8(2)14(19-4)12(9(3)13(7)15)10(16)5-6-11(17)18/h5-6,10H,16H2,1-4H3,(H,17,18)/b6-5+
InChIKeyDSLHTGOLQLTGQR-AATRIKPKSA-N
MW328.21 g/mol
LogP3.02
Rot. Bonds4

About (E)-4-amino-4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)but-2-enoic acid

(E)-4-amino-4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)but-2-enoic acid (PubChem CID 116940947) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is (E)-4-amino-4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-amino-4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)but-2-enoic acid
PubChem CID116940947
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name(E)-4-amino-4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)but-2-enoic acid
SMILESCOc1c(C)c(C)c(Br)c(C)c1C(N)/C=C/C(=O)O
InChIInChI=1S/C14H18BrNO3/c1-7-8(2)14(19-4)12(9(3)13(7)15)10(16)5-6-11(17)18/h5-6,10H,16H2,1-4H3,(H,17,18)/b6-5+
InChIKeyDSLHTGOLQLTGQR-AATRIKPKSA-N
XLogP3.02
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-amino-4-(4-methoxy-2,3,5-trimethylphenyl)but-2-enoic acid
CID 116940873
3-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanehydrazide
CID 116848856
(E)-4-amino-4-(2,3,5,6-tetramethylphenyl)but-2-enoic acid
CID 116940848
2,3-diamino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propan-1-ol
CID 116942465
2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid
CID 116928722
(E)-4-amino-4-(4-methylphenyl)but-2-enoic acid
CID 116940805
4-amino-4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butanenitrile
CID 116940096
1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N,N-dimethylethane-1,2-diamine
CID 116855759
(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-methylcarbamic acid
CID 115170804
1-[amino-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carbonitrile
CID 116943037
(E)-4-(4-methoxy-2,3,5-trimethylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956328
2-amino-3-(4,5-dimethoxy-2,3-dimethylphenyl)propanoic acid
CID 117385929

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)but-2-enoic acid?
The IUPAC name of (E)-4-amino-4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)but-2-enoic acid (CID 116940947) is (E)-4-amino-4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-4-amino-4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)but-2-enoic acid?
The canonical SMILES for (E)-4-amino-4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)but-2-enoic acid is COc1c(C)c(C)c(Br)c(C)c1C(N)/C=C/C(=O)O.
What is the InChIKey of (E)-4-amino-4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)but-2-enoic acid?
The InChIKey is DSLHTGOLQLTGQR-AATRIKPKSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-7-8(2)14(19-4)12(9(3)13(7)15)10(16)5-6-11(17)18/h5-6,10H,16H2,1-4H3,(H,17,18)/b6-5+.
What are the key properties of (E)-4-amino-4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)but-2-enoic acid?
(E)-4-amino-4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)but-2-enoic acid has a molecular weight of 328.21 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)but-2-enoic acid is sourced from PubChem (CID 116940947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).