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

C13H18BrNO2 — CID 60887536

IUPAC1-[3-bromo-4-[(E)-but-2-enoxy]-5-methoxyphenyl]-N-methylmethanamine
SMILESC/C=C/COc1c(Br)cc(CNC)cc1OC
InChIInChI=1S/C13H18BrNO2/c1-4-5-6-17-13-11(14)7-10(9-15-2)8-12(13)16-3/h4-5,7-8,15H,6,9H2,1-3H3/b5-4+
InChIKeyZUJIOZUNMGPURL-SNAWJCMRSA-N
MW300.20 g/mol
LogP3.13
Rot. Bonds6

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

1-[3-bromo-4-[(E)-but-2-enoxy]-5-methoxyphenyl]-N-methylmethanamine (PubChem CID 60887536) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-[3-bromo-4-[(E)-but-2-enoxy]-5-methoxyphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-[(E)-but-2-enoxy]-5-methoxyphenyl]-N-methylmethanamine
PubChem CID60887536
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name1-[3-bromo-4-[(E)-but-2-enoxy]-5-methoxyphenyl]-N-methylmethanamine
SMILESC/C=C/COc1c(Br)cc(CNC)cc1OC
InChIInChI=1S/C13H18BrNO2/c1-4-5-6-17-13-11(14)7-10(9-15-2)8-12(13)16-3/h4-5,7-8,15H,6,9H2,1-3H3/b5-4+
InChIKeyZUJIOZUNMGPURL-SNAWJCMRSA-N
XLogP3.13
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.13
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-ethoxyphenyl]-N-methylmethanamine
CID 60889104
1-[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]-N-methylmethanamine
CID 60887344
1-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]-N-methylmethanamine
CID 43622288
4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63891811
1-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine
CID 62309722
6-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]hexan-1-ol
CID 107702470
2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 43622304
1-[3-bromo-5-methoxy-4-(2-propoxyethoxy)phenyl]-N-methylmethanamine
CID 106449961
1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]-N-methylmethanamine
CID 66045193
1-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63929607
methyl 3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoate
CID 79620889
N-methyl-1-(3,4,5-trimethoxyphenyl)methanamine
CID 521855

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(E)-but-2-enoxy]-5-methoxyphenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-bromo-4-[(E)-but-2-enoxy]-5-methoxyphenyl]-N-methylmethanamine (CID 60887536) is 1-[3-bromo-4-[(E)-but-2-enoxy]-5-methoxyphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-bromo-4-[(E)-but-2-enoxy]-5-methoxyphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-bromo-4-[(E)-but-2-enoxy]-5-methoxyphenyl]-N-methylmethanamine is C/C=C/COc1c(Br)cc(CNC)cc1OC.
What is the InChIKey of 1-[3-bromo-4-[(E)-but-2-enoxy]-5-methoxyphenyl]-N-methylmethanamine?
The InChIKey is ZUJIOZUNMGPURL-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-4-5-6-17-13-11(14)7-10(9-15-2)8-12(13)16-3/h4-5,7-8,15H,6,9H2,1-3H3/b5-4+.
What are the key properties of 1-[3-bromo-4-[(E)-but-2-enoxy]-5-methoxyphenyl]-N-methylmethanamine?
1-[3-bromo-4-[(E)-but-2-enoxy]-5-methoxyphenyl]-N-methylmethanamine has a molecular weight of 300.20 g/mol, XLogP of 3.13, 6 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-methoxyphenyl]-N-methylmethanamine is sourced from PubChem (CID 60887536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).