1-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine

C13H16BrNO2 — CID 62309722

IUPAC1-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine
SMILESCC#CCOc1c(Br)cc(CNC)cc1OC
InChIInChI=1S/C13H16BrNO2/c1-4-5-6-17-13-11(14)7-10(9-15-2)8-12(13)16-3/h7-8,15H,6,9H2,1-3H3
InChIKeyFWJCBRQGDHXJAU-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.58
Rot. Bonds5

About 1-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine

1-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine (PubChem CID 62309722) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine
PubChem CID62309722
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name1-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine
SMILESCC#CCOc1c(Br)cc(CNC)cc1OC
InChIInChI=1S/C13H16BrNO2/c1-4-5-6-17-13-11(14)7-10(9-15-2)8-12(13)16-3/h7-8,15H,6,9H2,1-3H3
InChIKeyFWJCBRQGDHXJAU-UHFFFAOYSA-N
XLogP2.58
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)ethanamine
CID 62310802
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine
CID 115866429
1-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]-N-methylmethanamine
CID 43622288
1-[3-bromo-4-[(E)-but-2-enoxy]-5-methoxyphenyl]-N-methylmethanamine
CID 60887536
2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 43622304
1-[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]-N-methylmethanamine
CID 60887344
6-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]hexan-1-ol
CID 107702470
1-[3-bromo-5-methoxy-4-(2-propoxyethoxy)phenyl]-N-methylmethanamine
CID 106449961
N-[(3-bromo-4-but-2-ynoxy-5-ethoxyphenyl)methyl]-2-methoxyethanamine
CID 63062483
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine?
The IUPAC name of 1-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine (CID 62309722) is 1-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine is CC#CCOc1c(Br)cc(CNC)cc1OC.
What is the InChIKey of 1-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine?
The InChIKey is FWJCBRQGDHXJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-4-5-6-17-13-11(14)7-10(9-15-2)8-12(13)16-3/h7-8,15H,6,9H2,1-3H3.
What are the key properties of 1-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine?
1-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine has a molecular weight of 298.18 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-but-2-ynoxy-5-methoxyphenyl)-N-methylmethanamine is sourced from PubChem (CID 62309722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).