3-(4-phenylbuta-1,3-diynyl)aniline

C16H11N — CID 71417965

IUPAC3-(4-phenylbuta-1,3-diynyl)aniline
SMILESNc1cccc(C#CC#Cc2ccccc2)c1
InChIInChI=1S/C16H11N/c17-16-12-6-11-15(13-16)10-5-4-9-14-7-2-1-3-8-14/h1-3,6-8,11-13H,17H2
InChIKeyZXCJPZATEVLOQN-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.67
Rot. Bonds

About 3-(4-phenylbuta-1,3-diynyl)aniline

3-(4-phenylbuta-1,3-diynyl)aniline (PubChem CID 71417965) has the molecular formula C16H11N and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(4-phenylbuta-1,3-diynyl)aniline.

Molecular Properties

Compound Name3-(4-phenylbuta-1,3-diynyl)aniline
PubChem CID71417965
Molecular FormulaC16H11N
Molecular Weight217.27 g/mol
Exact Mass217.09
IUPAC Name3-(4-phenylbuta-1,3-diynyl)aniline
SMILESNc1cccc(C#CC#Cc2ccccc2)c1
InChIInChI=1S/C16H11N/c17-16-12-6-11-15(13-16)10-5-4-9-14-7-2-1-3-8-14/h1-3,6-8,11-13H,17H2
InChIKeyZXCJPZATEVLOQN-UHFFFAOYSA-N
XLogP2.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

12-phenyl(1,12-13C2)dodeca-1,3,5,7,9,11-hexaynylbenzene
CID 102289282
2-[2-(3-aminophenyl)ethynyl]benzonitrile
CID 71528038
3-[2-(4-methylsulfanylphenyl)ethynyl]aniline
CID 146003705
4-(4-phenylbuta-1,3-diynyl)pyridin-2-amine
CID 171352731
3-(1,2-13C2)ethynyl(13C2)aniline
CID 71308909
nona-1,3,5,7-tetraynylbenzene
CID 102149270
1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene
CID 102444082
(2S)-4-(3-aminophenyl)but-3-yn-2-ol
CID 129391691
4-(3-aminophenyl)but-3-yn-1-ol
CID 69436348
(3-aminophenyl)-[4-(2-phenylethynyl)phenyl]methanone
CID 23352814
acetic acid;3-(3,3-dimethylbut-1-ynyl)aniline
CID 69120578
3-(aminomethyl)-5-[2-(3-aminophenyl)ethynyl]aniline
CID 150982968

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylbuta-1,3-diynyl)aniline?
The IUPAC name of 3-(4-phenylbuta-1,3-diynyl)aniline (CID 71417965) is 3-(4-phenylbuta-1,3-diynyl)aniline.
What is the SMILES notation for 3-(4-phenylbuta-1,3-diynyl)aniline?
The canonical SMILES for 3-(4-phenylbuta-1,3-diynyl)aniline is Nc1cccc(C#CC#Cc2ccccc2)c1.
What is the InChIKey of 3-(4-phenylbuta-1,3-diynyl)aniline?
The InChIKey is ZXCJPZATEVLOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N/c17-16-12-6-11-15(13-16)10-5-4-9-14-7-2-1-3-8-14/h1-3,6-8,11-13H,17H2.
What are the key properties of 3-(4-phenylbuta-1,3-diynyl)aniline?
3-(4-phenylbuta-1,3-diynyl)aniline has a molecular weight of 217.27 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylbuta-1,3-diynyl)aniline is sourced from PubChem (CID 71417965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).