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

C15H11Br2N — CID 63492916

IUPAC2,5-dibromo-N-(3-phenylprop-2-ynyl)aniline
SMILESBrc1ccc(Br)c(NCC#Cc2ccccc2)c1
InChIInChI=1S/C15H11Br2N/c16-13-8-9-14(17)15(11-13)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,18H,10H2
InChIKeyKYCGVAVIJGWJAA-UHFFFAOYSA-N
MW365.07 g/mol
LogP4.68
Rot. Bonds2

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

2,5-dibromo-N-(3-phenylprop-2-ynyl)aniline (PubChem CID 63492916) has the molecular formula C15H11Br2N and a molecular weight of 365.07 g/mol. Its IUPAC name is 2,5-dibromo-N-(3-phenylprop-2-ynyl)aniline.

Molecular Properties

Compound Name2,5-dibromo-N-(3-phenylprop-2-ynyl)aniline
PubChem CID63492916
Molecular FormulaC15H11Br2N
Molecular Weight365.07 g/mol
Exact Mass362.93
IUPAC Name2,5-dibromo-N-(3-phenylprop-2-ynyl)aniline
SMILESBrc1ccc(Br)c(NCC#Cc2ccccc2)c1
InChIInChI=1S/C15H11Br2N/c16-13-8-9-14(17)15(11-13)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,18H,10H2
InChIKeyKYCGVAVIJGWJAA-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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Related Compounds

2,4-dibromo-5-methoxy-N-(3-phenylprop-2-ynyl)aniline
CID 103412776
3-bromo-4-(3-phenylprop-2-ynylamino)benzonitrile
CID 107789761
2,6-dibromo-N-(3-phenylprop-2-ynyl)aniline
CID 107598980
2-fluoro-N-(3-phenylprop-2-ynyl)aniline
CID 55060373
3-bromo-2-(methoxymethyl)-N-(3-phenylprop-2-ynyl)aniline
CID 62340357
N-(3-phenylprop-2-ynyl)naphthalen-1-amine
CID 62340347
2,5-dibromo-N-(2-phenylsulfanylethyl)aniline
CID 79222849
2,5-dichloro-4-methyl-N-(3-phenylprop-2-ynyl)aniline
CID 104726759
N-[(1S)-1-(3-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81381421
N-[(1R)-1-(4-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81360187
2-chloro-5-methoxy-N-(3-phenylprop-2-ynyl)aniline
CID 62339525
2,5-dibromo-N-(3-methylsulfanylpropyl)aniline
CID 43736602

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(3-phenylprop-2-ynyl)aniline?
The IUPAC name of 2,5-dibromo-N-(3-phenylprop-2-ynyl)aniline (CID 63492916) is 2,5-dibromo-N-(3-phenylprop-2-ynyl)aniline.
What is the SMILES notation for 2,5-dibromo-N-(3-phenylprop-2-ynyl)aniline?
The canonical SMILES for 2,5-dibromo-N-(3-phenylprop-2-ynyl)aniline is Brc1ccc(Br)c(NCC#Cc2ccccc2)c1.
What is the InChIKey of 2,5-dibromo-N-(3-phenylprop-2-ynyl)aniline?
The InChIKey is KYCGVAVIJGWJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2N/c16-13-8-9-14(17)15(11-13)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,18H,10H2.
What are the key properties of 2,5-dibromo-N-(3-phenylprop-2-ynyl)aniline?
2,5-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 2,5-dibromo-N-(3-phenylprop-2-ynyl)aniline is sourced from PubChem (CID 63492916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).