2,6-dibromo-N-(3-phenylprop-2-ynyl)aniline

C15H11Br2N — CID 107598980

IUPAC2,6-dibromo-N-(3-phenylprop-2-ynyl)aniline
SMILESBrc1cccc(Br)c1NCC#Cc1ccccc1
InChIInChI=1S/C15H11Br2N/c16-13-9-4-10-14(17)15(13)18-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10,18H,11H2
InChIKeyWWICTLSOCBSUNZ-UHFFFAOYSA-N
MW365.07 g/mol
LogP4.68
Rot. Bonds2

About 2,6-dibromo-N-(3-phenylprop-2-ynyl)aniline

2,6-dibromo-N-(3-phenylprop-2-ynyl)aniline (PubChem CID 107598980) has the molecular formula C15H11Br2N and a molecular weight of 365.07 g/mol. Its IUPAC name is 2,6-dibromo-N-(3-phenylprop-2-ynyl)aniline.

Molecular Properties

Compound Name2,6-dibromo-N-(3-phenylprop-2-ynyl)aniline
PubChem CID107598980
Molecular FormulaC15H11Br2N
Molecular Weight365.07 g/mol
Exact Mass362.93
IUPAC Name2,6-dibromo-N-(3-phenylprop-2-ynyl)aniline
SMILESBrc1cccc(Br)c1NCC#Cc1ccccc1
InChIInChI=1S/C15H11Br2N/c16-13-9-4-10-14(17)15(13)18-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10,18H,11H2
InChIKeyWWICTLSOCBSUNZ-UHFFFAOYSA-N
XLogP4.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.07
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-(3-phenylprop-2-ynyl)aniline?
The IUPAC name of 2,6-dibromo-N-(3-phenylprop-2-ynyl)aniline (CID 107598980) is 2,6-dibromo-N-(3-phenylprop-2-ynyl)aniline.
What is the SMILES notation for 2,6-dibromo-N-(3-phenylprop-2-ynyl)aniline?
The canonical SMILES for 2,6-dibromo-N-(3-phenylprop-2-ynyl)aniline is Brc1cccc(Br)c1NCC#Cc1ccccc1.
What is the InChIKey of 2,6-dibromo-N-(3-phenylprop-2-ynyl)aniline?
The InChIKey is WWICTLSOCBSUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2N/c16-13-9-4-10-14(17)15(13)18-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10,18H,11H2.
What are the key properties of 2,6-dibromo-N-(3-phenylprop-2-ynyl)aniline?
2,6-dibromo-N-(3-phenylprop-2-ynyl)aniline has a molecular weight of 365.07 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-N-(3-phenylprop-2-ynyl)aniline is sourced from PubChem (CID 107598980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).