(E)-3-[2-bromo-4-[1-methoxypropan-2-yl(methyl)amino]phenyl]prop-2-enoic acid

C14H18BrNO3 — CID 114060772

IUPAC(E)-3-[2-bromo-4-[1-methoxypropan-2-yl(methyl)amino]phenyl]prop-2-enoic acid
SMILESCOCC(C)N(C)c1ccc(/C=C/C(=O)O)c(Br)c1
InChIInChI=1S/C14H18BrNO3/c1-10(9-19-3)16(2)12-6-4-11(13(15)8-12)5-7-14(17)18/h4-8,10H,9H2,1-3H3,(H,17,18)/b7-5+
InChIKeyRBFGFMJYWRJJGA-FNORWQNLSA-N
MW328.21 g/mol
LogP3.02
Rot. Bonds6

About (E)-3-[2-bromo-4-[1-methoxypropan-2-yl(methyl)amino]phenyl]prop-2-enoic acid

(E)-3-[2-bromo-4-[1-methoxypropan-2-yl(methyl)amino]phenyl]prop-2-enoic acid (PubChem CID 114060772) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is (E)-3-[2-bromo-4-[1-methoxypropan-2-yl(methyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-bromo-4-[1-methoxypropan-2-yl(methyl)amino]phenyl]prop-2-enoic acid
PubChem CID114060772
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name(E)-3-[2-bromo-4-[1-methoxypropan-2-yl(methyl)amino]phenyl]prop-2-enoic acid
SMILESCOCC(C)N(C)c1ccc(/C=C/C(=O)O)c(Br)c1
InChIInChI=1S/C14H18BrNO3/c1-10(9-19-3)16(2)12-6-4-11(13(15)8-12)5-7-14(17)18/h4-8,10H,9H2,1-3H3,(H,17,18)/b7-5+
InChIKeyRBFGFMJYWRJJGA-FNORWQNLSA-N
XLogP3.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-methoxy-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 77065366
3-[5-bromo-2-(1-methoxypropan-2-yloxy)phenyl]prop-2-enoic acid
CID 77020753
(E)-3-[4-[butan-2-yl(methyl)amino]phenyl]prop-2-enoic acid
CID 43273166
(E)-3-[4-[1-(dimethylamino)propan-2-yl-ethylamino]-2-methylphenyl]prop-2-enoic acid
CID 103190096
2-(1-hydroxyethyl)-5-[1-methoxypropan-2-yl(methyl)amino]phenol
CID 79604011
5-[1-methoxypropan-2-yl(methyl)amino]pyridine-2-carboxylic acid
CID 115490822
(E)-3-[6-[ethyl(1-methoxypropan-2-yl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80634082
(E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid
CID 114858686
[4-[1-methoxypropan-2-yl(methyl)amino]phenyl]methanol
CID 61451739
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid
CID 68870467
3-[2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 76911951

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-bromo-4-[1-methoxypropan-2-yl(methyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-bromo-4-[1-methoxypropan-2-yl(methyl)amino]phenyl]prop-2-enoic acid (CID 114060772) is (E)-3-[2-bromo-4-[1-methoxypropan-2-yl(methyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-bromo-4-[1-methoxypropan-2-yl(methyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-bromo-4-[1-methoxypropan-2-yl(methyl)amino]phenyl]prop-2-enoic acid is COCC(C)N(C)c1ccc(/C=C/C(=O)O)c(Br)c1.
What is the InChIKey of (E)-3-[2-bromo-4-[1-methoxypropan-2-yl(methyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is RBFGFMJYWRJJGA-FNORWQNLSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-10(9-19-3)16(2)12-6-4-11(13(15)8-12)5-7-14(17)18/h4-8,10H,9H2,1-3H3,(H,17,18)/b7-5+.
What are the key properties of (E)-3-[2-bromo-4-[1-methoxypropan-2-yl(methyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[2-bromo-4-[1-methoxypropan-2-yl(methyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 328.21 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-bromo-4-[1-methoxypropan-2-yl(methyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114060772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).