2,4-dibromo-5-methoxy-N-(3-phenylprop-2-ynyl)aniline

C16H13Br2NO — CID 103412776

IUPAC2,4-dibromo-5-methoxy-N-(3-phenylprop-2-ynyl)aniline
SMILESCOc1cc(NCC#Cc2ccccc2)c(Br)cc1Br
InChIInChI=1S/C16H13Br2NO/c1-20-16-11-15(13(17)10-14(16)18)19-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,10-11,19H,9H2,1H3
InChIKeyMEJMRGBAGZGOSO-UHFFFAOYSA-N
MW395.09 g/mol
LogP4.68
Rot. Bonds3

About 2,4-dibromo-5-methoxy-N-(3-phenylprop-2-ynyl)aniline

2,4-dibromo-5-methoxy-N-(3-phenylprop-2-ynyl)aniline (PubChem CID 103412776) has the molecular formula C16H13Br2NO and a molecular weight of 395.09 g/mol. Its IUPAC name is 2,4-dibromo-5-methoxy-N-(3-phenylprop-2-ynyl)aniline.

Molecular Properties

Compound Name2,4-dibromo-5-methoxy-N-(3-phenylprop-2-ynyl)aniline
PubChem CID103412776
Molecular FormulaC16H13Br2NO
Molecular Weight395.09 g/mol
Exact Mass392.94
IUPAC Name2,4-dibromo-5-methoxy-N-(3-phenylprop-2-ynyl)aniline
SMILESCOc1cc(NCC#Cc2ccccc2)c(Br)cc1Br
InChIInChI=1S/C16H13Br2NO/c1-20-16-11-15(13(17)10-14(16)18)19-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,10-11,19H,9H2,1H3
InChIKeyMEJMRGBAGZGOSO-UHFFFAOYSA-N
XLogP4.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.09
LogP ≤ 54.68
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

4-bromo-3-methoxy-N-(3-phenylprop-2-ynyl)aniline
CID 82867360
2,5-dibromo-N-(3-phenylprop-2-ynyl)aniline
CID 63492916
3-bromo-4-(3-phenylprop-2-ynylamino)benzonitrile
CID 107789761
3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline
CID 62340357
2,4-dibromo-5-methoxy-N-[[2-(methoxymethyl)phenyl]methyl]aniline
CID 103412284
2-chloro-5-methoxy-N-(3-phenylprop-2-ynyl)aniline
CID 62339525
3,5-dimethoxy-N-(3-phenylprop-2-ynyl)aniline
CID 62339169
3-(2,4-dibromo-5-methoxyanilino)propanenitrile
CID 103412664
2,4-dibromo-5-methoxy-N-(1-phenylethyl)aniline
CID 103412044
2-fluoro-N-(3-phenylprop-2-ynyl)aniline
CID 55060373
2-[(2,4-dibromo-5-methoxyanilino)methyl]benzamide
CID 103413096
2,4-dibromo-N-(2-bromoprop-2-enyl)-5-methoxyaniline
CID 103413053

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-5-methoxy-N-(3-phenylprop-2-ynyl)aniline?
The IUPAC name of 2,4-dibromo-5-methoxy-N-(3-phenylprop-2-ynyl)aniline (CID 103412776) is 2,4-dibromo-5-methoxy-N-(3-phenylprop-2-ynyl)aniline.
What is the SMILES notation for 2,4-dibromo-5-methoxy-N-(3-phenylprop-2-ynyl)aniline?
The canonical SMILES for 2,4-dibromo-5-methoxy-N-(3-phenylprop-2-ynyl)aniline is COc1cc(NCC#Cc2ccccc2)c(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-5-methoxy-N-(3-phenylprop-2-ynyl)aniline?
The InChIKey is MEJMRGBAGZGOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2NO/c1-20-16-11-15(13(17)10-14(16)18)19-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,10-11,19H,9H2,1H3.
What are the key properties of 2,4-dibromo-5-methoxy-N-(3-phenylprop-2-ynyl)aniline?
2,4-dibromo-5-methoxy-N-(3-phenylprop-2-ynyl)aniline has a molecular weight of 395.09 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-5-methoxy-N-(3-phenylprop-2-ynyl)aniline is sourced from PubChem (CID 103412776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).