(E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid

C14H18BrNO3 — CID 42203999

IUPAC(E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid
SMILESCN(C)CCCOc1ccc(/C=C/C(=O)O)cc1Br
InChIInChI=1S/C14H18BrNO3/c1-16(2)8-3-9-19-13-6-4-11(10-12(13)15)5-7-14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,17,18)/b7-5+
InChIKeyBIZYOMLKLHZZIR-FNORWQNLSA-N
MW328.21 g/mol
LogP2.88
Rot. Bonds7

About (E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid

(E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid (PubChem CID 42203999) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid
PubChem CID42203999
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name(E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid
SMILESCN(C)CCCOc1ccc(/C=C/C(=O)O)cc1Br
InChIInChI=1S/C14H18BrNO3/c1-16(2)8-3-9-19-13-6-4-11(10-12(13)15)5-7-14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,17,18)/b7-5+
InChIKeyBIZYOMLKLHZZIR-FNORWQNLSA-N
XLogP2.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
(E)-3-[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]prop-2-enoic acid
CID 115942970
3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20989484
(E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid
CID 113473838
3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid
CID 76983109
3-[4-[2-(dimethylamino)ethoxy]-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 76990586
3-(4-acetyloxy-3-bromophenyl)prop-2-enoic acid
CID 123688299
(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6272407
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982
(E)-3-[3-bromo-4-[2-(dimethylamino)ethoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 42263151
(E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid
CID 104648161
3-(3-bromo-4-butan-2-yloxyphenyl)prop-2-enoic acid
CID 76983152

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid (CID 42203999) is (E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid is CN(C)CCCOc1ccc(/C=C/C(=O)O)cc1Br.
What is the InChIKey of (E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid?
The InChIKey is BIZYOMLKLHZZIR-FNORWQNLSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-16(2)8-3-9-19-13-6-4-11(10-12(13)15)5-7-14(17)18/h4-7,10H,3,8-9H2,1-2H3,(H,17,18)/b7-5+.
What are the key properties of (E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 42203999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).