N,N-bis(4-phenoxybut-2-ynyl)aniline

C26H23NO2 — CID 142772282

IUPACN,N-bis(4-phenoxybut-2-ynyl)aniline
SMILESC(#CCN(CC#CCOc1ccccc1)c1ccccc1)COc1ccccc1
InChIInChI=1S/C26H23NO2/c1-4-14-24(15-5-1)27(20-10-12-22-28-25-16-6-2-7-17-25)21-11-13-23-29-26-18-8-3-9-19-26/h1-9,14-19H,20-23H2
InChIKeyJAWQTBAENVEABQ-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.66
Rot. Bonds7

About N,N-bis(4-phenoxybut-2-ynyl)aniline

N,N-bis(4-phenoxybut-2-ynyl)aniline (PubChem CID 142772282) has the molecular formula C26H23NO2 and a molecular weight of 381.47 g/mol. Its IUPAC name is N,N-bis(4-phenoxybut-2-ynyl)aniline.

Molecular Properties

Compound NameN,N-bis(4-phenoxybut-2-ynyl)aniline
PubChem CID142772282
Molecular FormulaC26H23NO2
Molecular Weight381.47 g/mol
Exact Mass381.17
IUPAC NameN,N-bis(4-phenoxybut-2-ynyl)aniline
SMILESC(#CCN(CC#CCOc1ccccc1)c1ccccc1)COc1ccccc1
InChIInChI=1S/C26H23NO2/c1-4-14-24(15-5-1)27(20-10-12-22-28-25-16-6-2-7-17-25)21-11-13-23-29-26-18-8-3-9-19-26/h1-9,14-19H,20-23H2
InChIKeyJAWQTBAENVEABQ-UHFFFAOYSA-N
XLogP4.66
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromobut-2-ynoxybenzene
CID 11345128
4-methoxybut-2-ynoxybenzene
CID 130831376
1-pent-2-ynoxy-4-phenylbenzene
CID 59780116
ethane;prop-2-ynoxybenzene
CID 144946264
N-methyl-N-(phenoxymethyl)aniline
CID 20818319
6-(N-ethylanilino)hex-4-yn-2-ol
CID 4110263
N,N-diethylprop-2-yn-1-amine;prop-2-ynoxybenzene
CID 87417132
1-(3-phenoxyprop-1-ynyl)-4-propan-2-ylbenzene
CID 58591685
2-(4-phenoxyphenoxy)acetonitrile
CID 22688450
1-chloro-3-(3-phenylprop-2-ynoxy)benzene
CID 64763813
1-fluoro-4-[3-(4-phenoxyphenoxy)prop-1-ynyl]benzene
CID 13313471
3-(3-phenylprop-2-ynoxy)benzonitrile
CID 62341053

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-phenoxybut-2-ynyl)aniline?
The IUPAC name of N,N-bis(4-phenoxybut-2-ynyl)aniline (CID 142772282) is N,N-bis(4-phenoxybut-2-ynyl)aniline.
What is the SMILES notation for N,N-bis(4-phenoxybut-2-ynyl)aniline?
The canonical SMILES for N,N-bis(4-phenoxybut-2-ynyl)aniline is C(#CCN(CC#CCOc1ccccc1)c1ccccc1)COc1ccccc1.
What is the InChIKey of N,N-bis(4-phenoxybut-2-ynyl)aniline?
The InChIKey is JAWQTBAENVEABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO2/c1-4-14-24(15-5-1)27(20-10-12-22-28-25-16-6-2-7-17-25)21-11-13-23-29-26-18-8-3-9-19-26/h1-9,14-19H,20-23H2.
What are the key properties of N,N-bis(4-phenoxybut-2-ynyl)aniline?
N,N-bis(4-phenoxybut-2-ynyl)aniline has a molecular weight of 381.47 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-phenoxybut-2-ynyl)aniline is sourced from PubChem (CID 142772282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).