2,4-dibromo-5-methoxy-N-pent-1-yn-3-ylaniline

C12H13Br2NO — CID 103413347

IUPAC2,4-dibromo-5-methoxy-N-pent-1-yn-3-ylaniline
SMILESC#CC(CC)Nc1cc(OC)c(Br)cc1Br
InChIInChI=1S/C12H13Br2NO/c1-4-8(5-2)15-11-7-12(16-3)10(14)6-9(11)13/h1,6-8,15H,5H2,2-3H3
InChIKeyRNFKOJAIIGAJDY-UHFFFAOYSA-N
MW347.05 g/mol
LogP4.04
Rot. Bonds4

About 2,4-dibromo-5-methoxy-N-pent-1-yn-3-ylaniline

2,4-dibromo-5-methoxy-N-pent-1-yn-3-ylaniline (PubChem CID 103413347) has the molecular formula C12H13Br2NO and a molecular weight of 347.05 g/mol. Its IUPAC name is 2,4-dibromo-5-methoxy-N-pent-1-yn-3-ylaniline.

Molecular Properties

Compound Name2,4-dibromo-5-methoxy-N-pent-1-yn-3-ylaniline
PubChem CID103413347
Molecular FormulaC12H13Br2NO
Molecular Weight347.05 g/mol
Exact Mass344.94
IUPAC Name2,4-dibromo-5-methoxy-N-pent-1-yn-3-ylaniline
SMILESC#CC(CC)Nc1cc(OC)c(Br)cc1Br
InChIInChI=1S/C12H13Br2NO/c1-4-8(5-2)15-11-7-12(16-3)10(14)6-9(11)13/h1,6-8,15H,5H2,2-3H3
InChIKeyRNFKOJAIIGAJDY-UHFFFAOYSA-N
XLogP4.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.05
LogP ≤ 54.04
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-(2,4-dibromo-5-methoxyanilino)butanenitrile
CID 103412775
2,4-dibromo-5-methoxy-N-pentan-3-ylaniline
CID 103411897
methyl 2-(2,4-dibromo-5-methoxyanilino)butanoate
CID 103412141
2-(2,4-dibromo-5-methoxyanilino)butanamide
CID 103413422
2-bromo-N-butan-2-yl-4,5-dimethoxyaniline
CID 115929935
2,4-dibromo-5-methoxy-N-(1-phenylethyl)aniline
CID 103412044
2,4-dibromo-5-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 103412151
4-bromo-N-ethyl-2,5-dimethoxyaniline
CID 21117288
2,4-dibromo-N-hexyl-5-methoxyaniline
CID 103411588
3-(2,4-dibromo-5-methoxyanilino)propanenitrile
CID 103412664
(2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid
CID 103416237
7-bromo-N-pent-1-yn-3-yl-1,5-naphthyridin-4-amine
CID 106231224

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-5-methoxy-N-pent-1-yn-3-ylaniline?
The IUPAC name of 2,4-dibromo-5-methoxy-N-pent-1-yn-3-ylaniline (CID 103413347) is 2,4-dibromo-5-methoxy-N-pent-1-yn-3-ylaniline.
What is the SMILES notation for 2,4-dibromo-5-methoxy-N-pent-1-yn-3-ylaniline?
The canonical SMILES for 2,4-dibromo-5-methoxy-N-pent-1-yn-3-ylaniline is C#CC(CC)Nc1cc(OC)c(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-5-methoxy-N-pent-1-yn-3-ylaniline?
The InChIKey is RNFKOJAIIGAJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO/c1-4-8(5-2)15-11-7-12(16-3)10(14)6-9(11)13/h1,6-8,15H,5H2,2-3H3.
What are the key properties of 2,4-dibromo-5-methoxy-N-pent-1-yn-3-ylaniline?
2,4-dibromo-5-methoxy-N-pent-1-yn-3-ylaniline has a molecular weight of 347.05 g/mol, XLogP of 4.04, 4 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-pent-1-yn-3-ylaniline is sourced from PubChem (CID 103413347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).