1-[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]-N-methylmethanamine

C14H20BrNO2 — CID 60887344

IUPAC1-[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OCC=C(C)C)c(OC)c1
InChIInChI=1S/C14H20BrNO2/c1-10(2)5-6-18-14-12(15)7-11(9-16-3)8-13(14)17-4/h5,7-8,16H,6,9H2,1-4H3
InChIKeyRGLSQRVZCQAIFQ-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.52
Rot. Bonds6

About 1-[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]-N-methylmethanamine

1-[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]-N-methylmethanamine (PubChem CID 60887344) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]-N-methylmethanamine
PubChem CID60887344
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name1-[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OCC=C(C)C)c(OC)c1
InChIInChI=1S/C14H20BrNO2/c1-10(2)5-6-18-14-12(15)7-11(9-16-3)8-13(14)17-4/h5,7-8,16H,6,9H2,1-4H3
InChIKeyRGLSQRVZCQAIFQ-UHFFFAOYSA-N
XLogP3.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

N-[[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63487203
1-[3-bromo-4-[(E)-but-2-enoxy]-5-methoxyphenyl]-N-methylmethanamine
CID 60887536
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
4-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63891811
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
1-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine
CID 62309722
1-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]-N-methylmethanamine
CID 43622288
methyl 3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpropanoate
CID 79620889
1-[3-bromo-5-methoxy-4-(2-propoxyethoxy)phenyl]-N-methylmethanamine
CID 106449961
3-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63899805

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]-N-methylmethanamine (CID 60887344) is 1-[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]-N-methylmethanamine is CNCc1cc(Br)c(OCC=C(C)C)c(OC)c1.
What is the InChIKey of 1-[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]-N-methylmethanamine?
The InChIKey is RGLSQRVZCQAIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10(2)5-6-18-14-12(15)7-11(9-16-3)8-13(14)17-4/h5,7-8,16H,6,9H2,1-4H3.
What are the key properties of 1-[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]-N-methylmethanamine?
1-[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]-N-methylmethanamine has a molecular weight of 314.22 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 60887344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).