2-bromo-N-(4-methoxybut-2-ynyl)aniline

C11H12BrNO — CID 130607934

IUPAC2-bromo-N-(4-methoxybut-2-ynyl)aniline
SMILESCOCC#CCNc1ccccc1Br
InChIInChI=1S/C11H12BrNO/c1-14-9-5-4-8-13-11-7-3-2-6-10(11)12/h2-3,6-7,13H,8-9H2,1H3
InChIKeyFPVGUJUMLGLTAR-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.51
Rot. Bonds3

About 2-bromo-N-(4-methoxybut-2-ynyl)aniline

2-bromo-N-(4-methoxybut-2-ynyl)aniline (PubChem CID 130607934) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 2-bromo-N-(4-methoxybut-2-ynyl)aniline.

Molecular Properties

Compound Name2-bromo-N-(4-methoxybut-2-ynyl)aniline
PubChem CID130607934
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name2-bromo-N-(4-methoxybut-2-ynyl)aniline
SMILESCOCC#CCNc1ccccc1Br
InChIInChI=1S/C11H12BrNO/c1-14-9-5-4-8-13-11-7-3-2-6-10(11)12/h2-3,6-7,13H,8-9H2,1H3
InChIKeyFPVGUJUMLGLTAR-UHFFFAOYSA-N
XLogP2.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(4-methoxybutyl)aniline
CID 115735649
2-bromo-N-ethylaniline;hydrobromide
CID 175521152
3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline
CID 62340357
methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate
CID 106699571
methyl 2-[3-(2-bromoanilino)propanoylamino]benzoate
CID 109041303
2-bromo-N-[(E)-but-2-enyl]aniline
CID 12064676
4-methoxybut-2-ynoxybenzene
CID 130831376
methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]amino]benzoate
CID 37472062
2-bromo-N-[(2,4,6-trimethoxyphenyl)methyl]aniline
CID 43344247
2-(2-bromoanilino)-N-tert-butylacetamide
CID 28581046
3-(2-bromoanilino)-2,2-dimethylpropan-1-ol
CID 81414093
2-bromo-N-(cyclobutylmethyl)aniline
CID 65457106

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-methoxybut-2-ynyl)aniline?
The IUPAC name of 2-bromo-N-(4-methoxybut-2-ynyl)aniline (CID 130607934) is 2-bromo-N-(4-methoxybut-2-ynyl)aniline.
What is the SMILES notation for 2-bromo-N-(4-methoxybut-2-ynyl)aniline?
The canonical SMILES for 2-bromo-N-(4-methoxybut-2-ynyl)aniline is COCC#CCNc1ccccc1Br.
What is the InChIKey of 2-bromo-N-(4-methoxybut-2-ynyl)aniline?
The InChIKey is FPVGUJUMLGLTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-14-9-5-4-8-13-11-7-3-2-6-10(11)12/h2-3,6-7,13H,8-9H2,1H3.
What are the key properties of 2-bromo-N-(4-methoxybut-2-ynyl)aniline?
2-bromo-N-(4-methoxybut-2-ynyl)aniline has a molecular weight of 254.13 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-methoxybut-2-ynyl)aniline is sourced from PubChem (CID 130607934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).