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

C12H14BrNO2 — CID 103243938

IUPAC(Z)-4-[(3-bromophenyl)methylamino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CNCc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H14BrNO2/c1-9(12(15)16)5-6-14-8-10-3-2-4-11(13)7-10/h2-5,7,14H,6,8H2,1H3,(H,15,16)/b9-5-
InChIKeyZUWRAJHQWMVKLZ-UITAMQMPSA-N
MW284.15 g/mol
LogP2.57
Rot. Bonds5

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

(Z)-4-[(3-bromophenyl)methylamino]-2-methylbut-2-enoic acid (PubChem CID 103243938) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is (Z)-4-[(3-bromophenyl)methylamino]-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[(3-bromophenyl)methylamino]-2-methylbut-2-enoic acid
PubChem CID103243938
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name(Z)-4-[(3-bromophenyl)methylamino]-2-methylbut-2-enoic acid
SMILESC/C(=C/CNCc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H14BrNO2/c1-9(12(15)16)5-6-14-8-10-3-2-4-11(13)7-10/h2-5,7,14H,6,8H2,1H3,(H,15,16)/b9-5-
InChIKeyZUWRAJHQWMVKLZ-UITAMQMPSA-N
XLogP2.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-methyl-4-[(3-methylphenyl)methylamino]but-2-enoic acid
CID 103239916
(Z)-2-methyl-4-[(4-methylphenyl)methylamino]but-2-enoic acid
CID 103236153
(E)-N-[(3-bromophenyl)methyl]but-2-en-1-amine
CID 107898843
2-[[(3-bromophenyl)methylamino]methyl]prop-2-enoic acid
CID 103243958
N-[(3-bromophenyl)methyl]prop-2-en-1-amine
CID 4717920
4-[(4-bromothiophen-2-yl)methylamino]-2-methylbut-2-enoic acid
CID 103254800
(Z)-2-methyl-4-[2-(3-methylphenyl)ethylamino]but-2-enoic acid
CID 103247981
(Z)-4-[(2-methoxy-4-pyridinyl)methylamino]-2-methylbut-2-enoic acid
CID 103250162
(Z)-N-[(3-bromophenyl)methyl]-2-methylpent-2-enamide
CID 60553199
4-[(3-bromophenyl)methylamino]butanoic acid
CID 18072613
2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129319
1-(3-bromophenyl)-N-[(3,5-dimethylphenyl)methyl]methanamine
CID 54984173

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(3-bromophenyl)methylamino]-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-[(3-bromophenyl)methylamino]-2-methylbut-2-enoic acid (CID 103243938) is (Z)-4-[(3-bromophenyl)methylamino]-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-[(3-bromophenyl)methylamino]-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-[(3-bromophenyl)methylamino]-2-methylbut-2-enoic acid is C/C(=C/CNCc1cccc(Br)c1)C(=O)O.
What is the InChIKey of (Z)-4-[(3-bromophenyl)methylamino]-2-methylbut-2-enoic acid?
The InChIKey is ZUWRAJHQWMVKLZ-UITAMQMPSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-9(12(15)16)5-6-14-8-10-3-2-4-11(13)7-10/h2-5,7,14H,6,8H2,1H3,(H,15,16)/b9-5-.
What are the key properties of (Z)-4-[(3-bromophenyl)methylamino]-2-methylbut-2-enoic acid?
(Z)-4-[(3-bromophenyl)methylamino]-2-methylbut-2-enoic acid has a molecular weight of 284.15 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(3-bromophenyl)methylamino]-2-methylbut-2-enoic acid is sourced from PubChem (CID 103243938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).