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

C11H12BrNO2 — CID 103243958

IUPAC2-[[(3-bromophenyl)methylamino]methyl]prop-2-enoic acid
SMILESC=C(CNCc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C11H12BrNO2/c1-8(11(14)15)6-13-7-9-3-2-4-10(12)5-9/h2-5,13H,1,6-7H2,(H,14,15)
InChIKeyJUZQGEOUUXCDRR-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.18
Rot. Bonds5

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

2-[[(3-bromophenyl)methylamino]methyl]prop-2-enoic acid (PubChem CID 103243958) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is 2-[[(3-bromophenyl)methylamino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(3-bromophenyl)methylamino]methyl]prop-2-enoic acid
PubChem CID103243958
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Name2-[[(3-bromophenyl)methylamino]methyl]prop-2-enoic acid
SMILESC=C(CNCc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C11H12BrNO2/c1-8(11(14)15)6-13-7-9-3-2-4-10(12)5-9/h2-5,13H,1,6-7H2,(H,14,15)
InChIKeyJUZQGEOUUXCDRR-UHFFFAOYSA-N
XLogP2.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromophenyl)methyl]-2-methylidenebutan-1-amine
CID 66045461
(Z)-4-[(3-bromophenyl)methylamino]-2-methylbut-2-enoic acid
CID 103243938
4-[(3-bromophenyl)methylamino]butanoic acid
CID 18072613
2-[(3-bromophenyl)methylcarbamoylamino]acetic acid
CID 16781261
2-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]prop-2-enoic acid
CID 103240670
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]prop-2-enoic acid
CID 103249774
2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129319
N-[(3-bromophenyl)methyl]prop-2-en-1-amine
CID 4717920
2-[(3-bromophenyl)methylamino]ethanol;hydrochloride
CID 2960455
2-[(3-bromophenyl)methylamino]ethanol chloride
CID 53350733
N-[(3-bromophenyl)methyl]-2-(prop-2-ynylamino)acetamide
CID 79287243
2-amino-N-[2-[(3-bromophenyl)methylamino]-2-oxoethyl]acetamide
CID 61401625

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-bromophenyl)methylamino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(3-bromophenyl)methylamino]methyl]prop-2-enoic acid (CID 103243958) is 2-[[(3-bromophenyl)methylamino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(3-bromophenyl)methylamino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(3-bromophenyl)methylamino]methyl]prop-2-enoic acid is C=C(CNCc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[[(3-bromophenyl)methylamino]methyl]prop-2-enoic acid?
The InChIKey is JUZQGEOUUXCDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-8(11(14)15)6-13-7-9-3-2-4-10(12)5-9/h2-5,13H,1,6-7H2,(H,14,15).
What are the key properties of 2-[[(3-bromophenyl)methylamino]methyl]prop-2-enoic acid?
2-[[(3-bromophenyl)methylamino]methyl]prop-2-enoic acid has a molecular weight of 270.13 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-bromophenyl)methylamino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103243958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).