ethane;2-[(E)-pent-1-en-4-ynyl]aniline

C15H23N — CID 154691361

IUPACethane;2-[(E)-pent-1-en-4-ynyl]aniline
SMILESC#CC/C=C/c1ccccc1N.CC.CC
InChIInChI=1S/C11H11N.2C2H6/c1-2-3-4-7-10-8-5-6-9-11(10)12;2*1-2/h1,4-9H,3,12H2;2*1-2H3/b7-4+;;
InChIKeyONUNWZGMISFEKZ-RDRKJGRWSA-N
MW217.36 g/mol
LogP4.36
Rot. Bonds2

About ethane;2-[(E)-pent-1-en-4-ynyl]aniline

ethane;2-[(E)-pent-1-en-4-ynyl]aniline (PubChem CID 154691361) has the molecular formula C15H23N and a molecular weight of 217.36 g/mol. Its IUPAC name is ethane;2-[(E)-pent-1-en-4-ynyl]aniline.

Molecular Properties

Compound Nameethane;2-[(E)-pent-1-en-4-ynyl]aniline
PubChem CID154691361
Molecular FormulaC15H23N
Molecular Weight217.36 g/mol
Exact Mass217.18
IUPAC Nameethane;2-[(E)-pent-1-en-4-ynyl]aniline
SMILESC#CC/C=C/c1ccccc1N.CC.CC
InChIInChI=1S/C11H11N.2C2H6/c1-2-3-4-7-10-8-5-6-9-11(10)12;2*1-2/h1,4-9H,3,12H2;2*1-2H3/b7-4+;;
InChIKeyONUNWZGMISFEKZ-RDRKJGRWSA-N
XLogP4.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 54.36
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

1-pent-1-en-4-ynylnaphthalene
CID 175469906
2-(3-aminoprop-1-enyl)aniline
CID 67152713
ethane;2-[(E)-prop-1-enyl]aniline
CID 90823299
(E)-4-(2-aminophenyl)but-3-enoic acid
CID 50852404
2-[(1Z,4E)-5-naphthalen-1-ylpenta-1,4-dienyl]aniline
CID 101480114
2-[(E)-4-chlorobut-1-enyl]aniline;ethenamine
CID 144811193
2-[2-[2-(2-aminophenyl)ethenylsulfanyl]ethenyl]aniline
CID 154221003
2-[(E)-2-(2-aminophenyl)ethenyl]aniline;bis(dihydroxy(oxo)phosphanium)
CID 88516542
2-[(1E)-buta-1,3-dienyl]aniline
CID 12715427
methyl (E)-7-(2-aminophenyl)hept-6-enoate
CID 22010656
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
2-[(E)-2-[4-[(E)-2-(2-aminophenyl)ethenyl]-2,5-dichlorophenyl]ethenyl]aniline
CID 70478273

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(E)-pent-1-en-4-ynyl]aniline?
The IUPAC name of ethane;2-[(E)-pent-1-en-4-ynyl]aniline (CID 154691361) is ethane;2-[(E)-pent-1-en-4-ynyl]aniline.
What is the SMILES notation for ethane;2-[(E)-pent-1-en-4-ynyl]aniline?
The canonical SMILES for ethane;2-[(E)-pent-1-en-4-ynyl]aniline is C#CC/C=C/c1ccccc1N.CC.CC.
What is the InChIKey of ethane;2-[(E)-pent-1-en-4-ynyl]aniline?
The InChIKey is ONUNWZGMISFEKZ-RDRKJGRWSA-N. The full InChI is InChI=1S/C11H11N.2C2H6/c1-2-3-4-7-10-8-5-6-9-11(10)12;2*1-2/h1,4-9H,3,12H2;2*1-2H3/b7-4+;;.
What are the key properties of ethane;2-[(E)-pent-1-en-4-ynyl]aniline?
ethane;2-[(E)-pent-1-en-4-ynyl]aniline has a molecular weight of 217.36 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(E)-pent-1-en-4-ynyl]aniline is sourced from PubChem (CID 154691361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).