3-(N-pent-3-ynylanilino)propanenitrile

C14H16N2 — CID 104807671

IUPAC3-(N-pent-3-ynylanilino)propanenitrile
SMILESCC#CCCN(CCC#N)c1ccccc1
InChIInChI=1S/C14H16N2/c1-2-3-7-12-16(13-8-11-15)14-9-5-4-6-10-14/h4-6,9-10H,7-8,12-13H2,1H3
InChIKeyWPPIMBUJEZWVLA-UHFFFAOYSA-N
MW212.30 g/mol
LogP2.82
Rot. Bonds5

About 3-(N-pent-3-ynylanilino)propanenitrile

3-(N-pent-3-ynylanilino)propanenitrile (PubChem CID 104807671) has the molecular formula C14H16N2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 3-(N-pent-3-ynylanilino)propanenitrile.

Molecular Properties

Compound Name3-(N-pent-3-ynylanilino)propanenitrile
PubChem CID104807671
Molecular FormulaC14H16N2
Molecular Weight212.30 g/mol
Exact Mass212.13
IUPAC Name3-(N-pent-3-ynylanilino)propanenitrile
SMILESCC#CCCN(CCC#N)c1ccccc1
InChIInChI=1S/C14H16N2/c1-2-3-7-12-16(13-8-11-15)14-9-5-4-6-10-14/h4-6,9-10H,7-8,12-13H2,1H3
InChIKeyWPPIMBUJEZWVLA-UHFFFAOYSA-N
XLogP2.82
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[N-(3-oxopropyl)anilino]propanenitrile
CID 63040161
3-[N-(3-ethylsulfanylpropyl)anilino]propanenitrile
CID 113473568
3-[N-(9-bromononyl)anilino]propanenitrile
CID 105343582
[N-(2-cyanoethyl)anilino]methyl-trifluoroboranuide
CID 55233978
3-[N-(3,3-diethoxypropyl)anilino]propanenitrile
CID 63628601
3-[N-[2-(3-methoxypropoxy)ethyl]anilino]propanenitrile
CID 103179680
3-(N-hept-6-enylanilino)propanenitrile
CID 107007214
3-[N-(2-cyanoethyl)anilino]-2-phenylpropanenitrile
CID 64537136
3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile
CID 24690785
3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile
CID 65479429
3-[N-[2-(3-methoxyphenyl)ethyl]anilino]propanenitrile
CID 20552649
3-[3-methyl-N-(2-phenylethyl)anilino]propanenitrile
CID 22761568

Frequently Asked Questions

What is the IUPAC name of 3-(N-pent-3-ynylanilino)propanenitrile?
The IUPAC name of 3-(N-pent-3-ynylanilino)propanenitrile (CID 104807671) is 3-(N-pent-3-ynylanilino)propanenitrile.
What is the SMILES notation for 3-(N-pent-3-ynylanilino)propanenitrile?
The canonical SMILES for 3-(N-pent-3-ynylanilino)propanenitrile is CC#CCCN(CCC#N)c1ccccc1.
What is the InChIKey of 3-(N-pent-3-ynylanilino)propanenitrile?
The InChIKey is WPPIMBUJEZWVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2/c1-2-3-7-12-16(13-8-11-15)14-9-5-4-6-10-14/h4-6,9-10H,7-8,12-13H2,1H3.
What are the key properties of 3-(N-pent-3-ynylanilino)propanenitrile?
3-(N-pent-3-ynylanilino)propanenitrile has a molecular weight of 212.30 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-pent-3-ynylanilino)propanenitrile is sourced from PubChem (CID 104807671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).