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

C11H12BrNO2 — CID 79896324

IUPAC3-[(3-bromophenyl)methyl-methylamino]prop-2-enoic acid
SMILESCN(C=CC(=O)O)Cc1cccc(Br)c1
InChIInChI=1S/C11H12BrNO2/c1-13(6-5-11(14)15)8-9-3-2-4-10(12)7-9/h2-7H,8H2,1H3,(H,14,15)
InChIKeyNPDGMPULYFUKAL-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.48
Rot. Bonds4

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

3-[(3-bromophenyl)methyl-methylamino]prop-2-enoic acid (PubChem CID 79896324) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl-methylamino]prop-2-enoic acid.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl-methylamino]prop-2-enoic acid
PubChem CID79896324
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name3-[(3-bromophenyl)methyl-methylamino]prop-2-enoic acid
SMILESCN(C=CC(=O)O)Cc1cccc(Br)c1
InChIInChI=1S/C11H12BrNO2/c1-13(6-5-11(14)15)8-9-3-2-4-10(12)7-9/h2-7H,8H2,1H3,(H,14,15)
InChIKeyNPDGMPULYFUKAL-UHFFFAOYSA-N
XLogP2.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.48
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

3-[(3-fluorophenyl)methyl-methylamino]prop-2-enoic acid
CID 79889362
3-[methyl-[(4-methylphenyl)methyl]amino]prop-2-enoic acid
CID 79889279
5-[(3-bromophenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 55155222
4-[(3-bromophenyl)methyl-methylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61040689
N-[(3-bromophenyl)methyl]-2-(4-hydroxyphenyl)-N-methylacetamide
CID 61416728
methyl 4-[(3-bromophenyl)methyl-methylamino]-4-oxobutanoate
CID 94721985
N-[(3-bromophenyl)methyl]-N-methylhept-6-ynamide
CID 103907666
N-[(3-bromophenyl)methyl]-N-methyl-2-(propan-2-ylamino)acetamide
CID 61041591
N-[(3-bromophenyl)methyl]-N-methyloctanamide
CID 63531668
(3-bromophenyl)methyl-tert-butylcarbamic acid
CID 66590853
3-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 61416059
4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784849

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl-methylamino]prop-2-enoic acid?
The IUPAC name of 3-[(3-bromophenyl)methyl-methylamino]prop-2-enoic acid (CID 79896324) is 3-[(3-bromophenyl)methyl-methylamino]prop-2-enoic acid.
What is the SMILES notation for 3-[(3-bromophenyl)methyl-methylamino]prop-2-enoic acid?
The canonical SMILES for 3-[(3-bromophenyl)methyl-methylamino]prop-2-enoic acid is CN(C=CC(=O)O)Cc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methyl-methylamino]prop-2-enoic acid?
The InChIKey is NPDGMPULYFUKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-13(6-5-11(14)15)8-9-3-2-4-10(12)7-9/h2-7H,8H2,1H3,(H,14,15).
What are the key properties of 3-[(3-bromophenyl)methyl-methylamino]prop-2-enoic acid?
3-[(3-bromophenyl)methyl-methylamino]prop-2-enoic acid has a molecular weight of 270.13 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl-methylamino]prop-2-enoic acid is sourced from PubChem (CID 79896324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).