N-[(4-bromo-5-methoxythiophen-2-yl)methyl]but-2-yn-1-amine

C10H12BrNOS — CID 115866320

IUPACN-[(4-bromo-5-methoxythiophen-2-yl)methyl]but-2-yn-1-amine
SMILESCC#CCNCc1cc(Br)c(OC)s1
InChIInChI=1S/C10H12BrNOS/c1-3-4-5-12-7-8-6-9(11)10(13-2)14-8/h6,12H,5,7H2,1-2H3
InChIKeyMZWDOLBYLLDIKZ-UHFFFAOYSA-N
MW274.18 g/mol
LogP2.63
Rot. Bonds4

About N-[(4-bromo-5-methoxythiophen-2-yl)methyl]but-2-yn-1-amine

N-[(4-bromo-5-methoxythiophen-2-yl)methyl]but-2-yn-1-amine (PubChem CID 115866320) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is N-[(4-bromo-5-methoxythiophen-2-yl)methyl]but-2-yn-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-methoxythiophen-2-yl)methyl]but-2-yn-1-amine
PubChem CID115866320
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC NameN-[(4-bromo-5-methoxythiophen-2-yl)methyl]but-2-yn-1-amine
SMILESCC#CCNCc1cc(Br)c(OC)s1
InChIInChI=1S/C10H12BrNOS/c1-3-4-5-12-7-8-6-9(11)10(13-2)14-8/h6,12H,5,7H2,1-2H3
InChIKeyMZWDOLBYLLDIKZ-UHFFFAOYSA-N
XLogP2.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(4-bromo-5-methoxythiophen-2-yl)methylamino]propan-2-ol
CID 103884123
N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-1-cyclobutylmethanamine
CID 115750363
3-[(4-bromo-5-methoxythiophen-2-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 115750489
N-[(4-bromo-5-methoxythiophen-2-yl)methyl]pentan-2-amine
CID 115750295
2-[[(4-bromo-5-methoxythiophen-2-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127736
2-[(4-bromo-5-methoxythiophen-2-yl)methylamino]propanamide
CID 115750331
N-[(5-methylthiophen-2-yl)methyl]but-2-yn-1-amine
CID 62310353
N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-4-methylsulfanylbutan-2-amine
CID 115750427
N-[(4-bromo-5-methoxythiophen-2-yl)methyl]pyridin-2-amine
CID 115750352
N-[(3,5-dibromophenyl)methyl]but-2-yn-1-amine
CID 130617331
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine
CID 115866429
N-[(3-bromofuran-2-yl)methyl]but-2-yn-1-amine
CID 103868568

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methoxythiophen-2-yl)methyl]but-2-yn-1-amine?
The IUPAC name of N-[(4-bromo-5-methoxythiophen-2-yl)methyl]but-2-yn-1-amine (CID 115866320) is N-[(4-bromo-5-methoxythiophen-2-yl)methyl]but-2-yn-1-amine.
What is the SMILES notation for N-[(4-bromo-5-methoxythiophen-2-yl)methyl]but-2-yn-1-amine?
The canonical SMILES for N-[(4-bromo-5-methoxythiophen-2-yl)methyl]but-2-yn-1-amine is CC#CCNCc1cc(Br)c(OC)s1.
What is the InChIKey of N-[(4-bromo-5-methoxythiophen-2-yl)methyl]but-2-yn-1-amine?
The InChIKey is MZWDOLBYLLDIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c1-3-4-5-12-7-8-6-9(11)10(13-2)14-8/h6,12H,5,7H2,1-2H3.
What are the key properties of N-[(4-bromo-5-methoxythiophen-2-yl)methyl]but-2-yn-1-amine?
N-[(4-bromo-5-methoxythiophen-2-yl)methyl]but-2-yn-1-amine has a molecular weight of 274.18 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methoxythiophen-2-yl)methyl]but-2-yn-1-amine is sourced from PubChem (CID 115866320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).