1-[3-bromo-4-[(E)-but-2-enoxy]-5-ethoxyphenyl]-N-methylmethanamine

C14H20BrNO2 — CID 60889104

IUPAC1-[3-bromo-4-[(E)-but-2-enoxy]-5-ethoxyphenyl]-N-methylmethanamine
SMILESC/C=C/COc1c(Br)cc(CNC)cc1OCC
InChIInChI=1S/C14H20BrNO2/c1-4-6-7-18-14-12(15)8-11(10-16-3)9-13(14)17-5-2/h4,6,8-9,16H,5,7,10H2,1-3H3/b6-4+
InChIKeyNCEDVPCWJLPUPV-GQCTYLIASA-N
MW314.22 g/mol
LogP3.52
Rot. Bonds7

About 1-[3-bromo-4-[(E)-but-2-enoxy]-5-ethoxyphenyl]-N-methylmethanamine

1-[3-bromo-4-[(E)-but-2-enoxy]-5-ethoxyphenyl]-N-methylmethanamine (PubChem CID 60889104) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-[3-bromo-4-[(E)-but-2-enoxy]-5-ethoxyphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-[(E)-but-2-enoxy]-5-ethoxyphenyl]-N-methylmethanamine
PubChem CID60889104
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name1-[3-bromo-4-[(E)-but-2-enoxy]-5-ethoxyphenyl]-N-methylmethanamine
SMILESC/C=C/COc1c(Br)cc(CNC)cc1OCC
InChIInChI=1S/C14H20BrNO2/c1-4-6-7-18-14-12(15)8-11(10-16-3)9-13(14)17-5-2/h4,6,8-9,16H,5,7,10H2,1-3H3/b6-4+
InChIKeyNCEDVPCWJLPUPV-GQCTYLIASA-N
XLogP3.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-bromo-4-[(E)-but-2-enoxy]-5-methoxyphenyl]-N-methylmethanamine
CID 60887536
4-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63892028
2-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]acetamide
CID 4716458
1-[3-bromo-4-(cyclobutylmethoxy)-5-ethoxyphenyl]-N-methylmethanamine
CID 65457314
1-(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)-N-methylmethanamine
CID 43626927
3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900624
2-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-N-carbamoylacetamide
CID 43626905
1-[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]-N-methylmethanamine
CID 60887344
1-[3-bromo-5-ethoxy-4-(1,3-thiazol-5-ylmethoxy)phenyl]-N-methylmethanamine
CID 115978905
1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride
CID 17290699
1-bromo-5-(bromomethyl)-2,3-diethoxybenzene
CID 43627282
1-[3,5-dibromo-4-[(E)-3-phenylprop-2-enoxy]phenyl]-N-methylmethanamine
CID 107741861

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(E)-but-2-enoxy]-5-ethoxyphenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-bromo-4-[(E)-but-2-enoxy]-5-ethoxyphenyl]-N-methylmethanamine (CID 60889104) is 1-[3-bromo-4-[(E)-but-2-enoxy]-5-ethoxyphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-bromo-4-[(E)-but-2-enoxy]-5-ethoxyphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-bromo-4-[(E)-but-2-enoxy]-5-ethoxyphenyl]-N-methylmethanamine is C/C=C/COc1c(Br)cc(CNC)cc1OCC.
What is the InChIKey of 1-[3-bromo-4-[(E)-but-2-enoxy]-5-ethoxyphenyl]-N-methylmethanamine?
The InChIKey is NCEDVPCWJLPUPV-GQCTYLIASA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-4-6-7-18-14-12(15)8-11(10-16-3)9-13(14)17-5-2/h4,6,8-9,16H,5,7,10H2,1-3H3/b6-4+.
What are the key properties of 1-[3-bromo-4-[(E)-but-2-enoxy]-5-ethoxyphenyl]-N-methylmethanamine?
1-[3-bromo-4-[(E)-but-2-enoxy]-5-ethoxyphenyl]-N-methylmethanamine has a molecular weight of 314.22 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[(E)-but-2-enoxy]-5-ethoxyphenyl]-N-methylmethanamine is sourced from PubChem (CID 60889104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).