N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]aniline

C21H16BrN — CID 11371889

IUPACN-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]aniline
SMILESBrc1ccc(C(C#Cc2ccccc2)Nc2ccccc2)cc1
InChIInChI=1S/C21H16BrN/c22-19-14-12-18(13-15-19)21(23-20-9-5-2-6-10-20)16-11-17-7-3-1-4-8-17/h1-10,12-15,21,23H
InChIKeyZKUKWDDEHOLZHN-UHFFFAOYSA-N
MW362.27 g/mol
LogP5.65
Rot. Bonds3

About N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]aniline

N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]aniline (PubChem CID 11371889) has the molecular formula C21H16BrN and a molecular weight of 362.27 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]aniline.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]aniline
PubChem CID11371889
Molecular FormulaC21H16BrN
Molecular Weight362.27 g/mol
Exact Mass361.05
IUPAC NameN-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]aniline
SMILESBrc1ccc(C(C#Cc2ccccc2)Nc2ccccc2)cc1
InChIInChI=1S/C21H16BrN/c22-19-14-12-18(13-15-19)21(23-20-9-5-2-6-10-20)16-11-17-7-3-1-4-8-17/h1-10,12-15,21,23H
InChIKeyZKUKWDDEHOLZHN-UHFFFAOYSA-N
XLogP5.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.27
LogP ≤ 55.65
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

N-(1,3-diphenylprop-2-ynyl)aniline
CID 11196846
N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]aniline
CID 45358247
N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]-2-methoxyaniline
CID 11646828
N-[(1R)-1-(3-methylphenyl)-3-phenylprop-2-ynyl]aniline
CID 102188659
1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene
CID 132575783
N-[(1R)-1,3-diphenylprop-2-ynyl]hydroxylamine
CID 134926721
ethyl (2R)-2-(4-bromoanilino)-4-phenylbut-3-ynoate
CID 154718066
N-[(1R)-1-(4-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81360187
[1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate
CID 16752336
3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one
CID 71723905
N-[(1R)-3-cyclopropyl-1-phenylprop-2-ynyl]aniline
CID 175391459
2-(4-bromoanilino)-2-(4-fluorophenyl)acetonitrile
CID 54886157

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]aniline?
The IUPAC name of N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]aniline (CID 11371889) is N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]aniline.
What is the SMILES notation for N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]aniline?
The canonical SMILES for N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]aniline is Brc1ccc(C(C#Cc2ccccc2)Nc2ccccc2)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]aniline?
The InChIKey is ZKUKWDDEHOLZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN/c22-19-14-12-18(13-15-19)21(23-20-9-5-2-6-10-20)16-11-17-7-3-1-4-8-17/h1-10,12-15,21,23H.
What are the key properties of N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]aniline?
N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]aniline has a molecular weight of 362.27 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]aniline is sourced from PubChem (CID 11371889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).