3-ethynyl-N-[4-(furan-2-yl)butan-2-yl]aniline

C16H17NO — CID 43478753

IUPAC3-ethynyl-N-[4-(furan-2-yl)butan-2-yl]aniline
SMILESC#Cc1cccc(NC(C)CCc2ccco2)c1
InChIInChI=1S/C16H17NO/c1-3-14-6-4-7-15(12-14)17-13(2)9-10-16-8-5-11-18-16/h1,4-8,11-13,17H,9-10H2,2H3
InChIKeyQQOMWMNWUOAQGZ-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.69
Rot. Bonds5

About 3-ethynyl-N-[4-(furan-2-yl)butan-2-yl]aniline

3-ethynyl-N-[4-(furan-2-yl)butan-2-yl]aniline (PubChem CID 43478753) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-ethynyl-N-[4-(furan-2-yl)butan-2-yl]aniline.

Molecular Properties

Compound Name3-ethynyl-N-[4-(furan-2-yl)butan-2-yl]aniline
PubChem CID43478753
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name3-ethynyl-N-[4-(furan-2-yl)butan-2-yl]aniline
SMILESC#Cc1cccc(NC(C)CCc2ccco2)c1
InChIInChI=1S/C16H17NO/c1-3-14-6-4-7-15(12-14)17-13(2)9-10-16-8-5-11-18-16/h1,4-8,11-13,17H,9-10H2,2H3
InChIKeyQQOMWMNWUOAQGZ-UHFFFAOYSA-N
XLogP3.69
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.69
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

3-ethynyl-N-(4-phenylbutan-2-yl)aniline
CID 43095441
[3-[4-(furan-2-yl)butan-2-ylamino]phenyl]methanol
CID 43715225
3-[4-(furan-2-yl)butan-2-ylamino]-N-methylbenzamide
CID 43478876
2-N-(3-ethynylphenyl)propane-1,2-diamine
CID 82503374
3-ethynyl-N-nonan-2-ylaniline
CID 43129671
N-[4-(furan-2-yl)butan-2-yl]-3-(1H-pyrazol-5-yl)aniline
CID 43745442
N-[4-(furan-2-yl)butan-2-yl]-4-propylaniline
CID 43478896
3-fluoro-N-[4-(furan-2-yl)butan-2-yl]-4-methoxyaniline
CID 43478969
5-[4-(furan-2-yl)butan-2-ylamino]-2-methoxyphenol
CID 43743871
1-[4-[4-(furan-2-yl)butan-2-ylamino]phenyl]ethanone
CID 115576850
3-ethoxy-N-[4-(furan-2-yl)butan-2-yl]-4-methoxyaniline
CID 43729965
4-[4-(furan-2-yl)butan-2-ylamino]benzenesulfonamide
CID 43478817

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-[4-(furan-2-yl)butan-2-yl]aniline?
The IUPAC name of 3-ethynyl-N-[4-(furan-2-yl)butan-2-yl]aniline (CID 43478753) is 3-ethynyl-N-[4-(furan-2-yl)butan-2-yl]aniline.
What is the SMILES notation for 3-ethynyl-N-[4-(furan-2-yl)butan-2-yl]aniline?
The canonical SMILES for 3-ethynyl-N-[4-(furan-2-yl)butan-2-yl]aniline is C#Cc1cccc(NC(C)CCc2ccco2)c1.
What is the InChIKey of 3-ethynyl-N-[4-(furan-2-yl)butan-2-yl]aniline?
The InChIKey is QQOMWMNWUOAQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-3-14-6-4-7-15(12-14)17-13(2)9-10-16-8-5-11-18-16/h1,4-8,11-13,17H,9-10H2,2H3.
What are the key properties of 3-ethynyl-N-[4-(furan-2-yl)butan-2-yl]aniline?
3-ethynyl-N-[4-(furan-2-yl)butan-2-yl]aniline has a molecular weight of 239.32 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-[4-(furan-2-yl)butan-2-yl]aniline is sourced from PubChem (CID 43478753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).