4-[(2-bromophenyl)methyl-methylamino]-3-methylbut-2-enoic acid

C13H16BrNO2 — CID 77006236

IUPAC4-[(2-bromophenyl)methyl-methylamino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN(C)Cc1ccccc1Br
InChIInChI=1S/C13H16BrNO2/c1-10(7-13(16)17)8-15(2)9-11-5-3-4-6-12(11)14/h3-7H,8-9H2,1-2H3,(H,16,17)
InChIKeySGMBZXWBLOVPNP-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.91
Rot. Bonds5

About 4-[(2-bromophenyl)methyl-methylamino]-3-methylbut-2-enoic acid

4-[(2-bromophenyl)methyl-methylamino]-3-methylbut-2-enoic acid (PubChem CID 77006236) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl-methylamino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(2-bromophenyl)methyl-methylamino]-3-methylbut-2-enoic acid
PubChem CID77006236
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name4-[(2-bromophenyl)methyl-methylamino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN(C)Cc1ccccc1Br
InChIInChI=1S/C13H16BrNO2/c1-10(7-13(16)17)8-15(2)9-11-5-3-4-6-12(11)14/h3-7H,8-9H2,1-2H3,(H,16,17)
InChIKeySGMBZXWBLOVPNP-UHFFFAOYSA-N
XLogP2.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-bromophenyl)methyl-methylamino]pentan-2-one
CID 62035947
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2-(azetidin-3-ylidene)-N-[(2-bromophenyl)methyl]-N-methylpropan-1-amine
CID 116679583
N-[(2-bromophenyl)methyl]-N-methylhydroxylamine
CID 82613877
2-[(2-bromophenyl)methyl-methylamino]-N-(prop-2-enylcarbamoyl)acetamide
CID 17405753
4-[(2-bromophenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993043
2-[(2-bromophenyl)methyl-methylamino]-N-(2-cyanoethyl)-N-methylacetamide
CID 60691148
3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 60987110
1-[(2-bromophenyl)methyl]-1-methylurea
CID 60703114
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(2-bromophenyl)methyl-methylamino]acetamide
CID 24565661
2-[(2-bromophenyl)methyl-methylamino]-1-(5-ethylthiophen-2-yl)ethanone
CID 62036144
1-[2-(2-bromophenyl)ethyl-methylamino]propan-2-one
CID 115235229

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methyl-methylamino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[(2-bromophenyl)methyl-methylamino]-3-methylbut-2-enoic acid (CID 77006236) is 4-[(2-bromophenyl)methyl-methylamino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[(2-bromophenyl)methyl-methylamino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[(2-bromophenyl)methyl-methylamino]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CN(C)Cc1ccccc1Br.
What is the InChIKey of 4-[(2-bromophenyl)methyl-methylamino]-3-methylbut-2-enoic acid?
The InChIKey is SGMBZXWBLOVPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-10(7-13(16)17)8-15(2)9-11-5-3-4-6-12(11)14/h3-7H,8-9H2,1-2H3,(H,16,17).
What are the key properties of 4-[(2-bromophenyl)methyl-methylamino]-3-methylbut-2-enoic acid?
4-[(2-bromophenyl)methyl-methylamino]-3-methylbut-2-enoic acid has a molecular weight of 298.18 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methyl-methylamino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 77006236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).