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

C22H18BrNO — CID 11646828

IUPACN-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]-2-methoxyaniline
SMILESCOc1ccccc1NC(C#Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H18BrNO/c1-25-22-10-6-5-9-21(22)24-20(18-12-14-19(23)15-13-18)16-11-17-7-3-2-4-8-17/h2-10,12-15,20,24H,1H3
InChIKeyHGQGBXFPPSGOQJ-UHFFFAOYSA-N
MW392.30 g/mol
LogP5.66
Rot. Bonds4

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

N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]-2-methoxyaniline (PubChem CID 11646828) has the molecular formula C22H18BrNO and a molecular weight of 392.30 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]-2-methoxyaniline.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]-2-methoxyaniline
PubChem CID11646828
Molecular FormulaC22H18BrNO
Molecular Weight392.30 g/mol
Exact Mass391.06
IUPAC NameN-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]-2-methoxyaniline
SMILESCOc1ccccc1NC(C#Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H18BrNO/c1-25-22-10-6-5-9-21(22)24-20(18-12-14-19(23)15-13-18)16-11-17-7-3-2-4-8-17/h2-10,12-15,20,24H,1H3
InChIKeyHGQGBXFPPSGOQJ-UHFFFAOYSA-N
XLogP5.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.30
LogP ≤ 55.66
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

N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]aniline
CID 11371889
1-(4-bromophenyl)-N-(2-methoxyphenyl)ethane-1,2-diamine
CID 65383369
(2S)-2-(2-methoxyanilino)-2-(4-methoxyphenyl)acetonitrile
CID 936869
1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene
CID 132575783
N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]aniline
CID 45358247
N-(1,3-diphenylprop-2-ynyl)aniline
CID 11196846
2-(4-ethylphenyl)-2-(2-methoxyanilino)acetonitrile
CID 61005424
1-bromo-4-[chloro-(2-methoxyphenyl)methyl]benzene
CID 63428712
N-[1-(4-iodophenyl)ethyl]-2-methoxyaniline
CID 43757793
2-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyanilino)acetonitrile
CID 61005779
methyl N-(1,3-diphenylprop-2-ynyl)carbamate
CID 102372923
[1-(4-bromophenyl)-3-phenylprop-2-ynyl] acetate
CID 16752336

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]-2-methoxyaniline?
The IUPAC name of N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]-2-methoxyaniline (CID 11646828) is N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]-2-methoxyaniline.
What is the SMILES notation for N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]-2-methoxyaniline?
The canonical SMILES for N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]-2-methoxyaniline is COc1ccccc1NC(C#Cc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]-2-methoxyaniline?
The InChIKey is HGQGBXFPPSGOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO/c1-25-22-10-6-5-9-21(22)24-20(18-12-14-19(23)15-13-18)16-11-17-7-3-2-4-8-17/h2-10,12-15,20,24H,1H3.
What are the key properties of N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]-2-methoxyaniline?
N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]-2-methoxyaniline has a molecular weight of 392.30 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-3-phenylprop-2-ynyl]-2-methoxyaniline is sourced from PubChem (CID 11646828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).