3-(pent-3-ynylamino)-3-phenylpropanenitrile

C14H16N2 — CID 116643737

IUPAC3-(pent-3-ynylamino)-3-phenylpropanenitrile
SMILESCC#CCCNC(CC#N)c1ccccc1
InChIInChI=1S/C14H16N2/c1-2-3-7-12-16-14(10-11-15)13-8-5-4-6-9-13/h4-6,8-9,14,16H,7,10,12H2,1H3
InChIKeyISWPCGCCTZJPOT-UHFFFAOYSA-N
MW212.30 g/mol
LogP2.64
Rot. Bonds5

About 3-(pent-3-ynylamino)-3-phenylpropanenitrile

3-(pent-3-ynylamino)-3-phenylpropanenitrile (PubChem CID 116643737) has the molecular formula C14H16N2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 3-(pent-3-ynylamino)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(pent-3-ynylamino)-3-phenylpropanenitrile
PubChem CID116643737
Molecular FormulaC14H16N2
Molecular Weight212.30 g/mol
Exact Mass212.13
IUPAC Name3-(pent-3-ynylamino)-3-phenylpropanenitrile
SMILESCC#CCCNC(CC#N)c1ccccc1
InChIInChI=1S/C14H16N2/c1-2-3-7-12-16-14(10-11-15)13-8-5-4-6-9-13/h4-6,8-9,14,16H,7,10,12H2,1H3
InChIKeyISWPCGCCTZJPOT-UHFFFAOYSA-N
XLogP2.64
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-methylphenyl)ethylamino]-3-phenylpropanenitrile
CID 79749127
3-[2-(2-methoxyethoxy)ethylamino]-3-phenylpropanenitrile
CID 62780401
3-[(3-methyl-2-propan-2-ylbutyl)amino]-3-phenylpropanenitrile
CID 102905343
3-[(2-cyano-1-phenylethyl)amino]propanamide
CID 62779874
3-(2-methylbutylamino)-3-phenylpropanenitrile
CID 62778386
3-(2-methylsulfanylanilino)-3-phenylpropanenitrile
CID 107644742
3-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanenitrile
CID 62778213
3-(3,4-dimethylanilino)-3-phenylpropanenitrile
CID 55117815
3-(1-phenylpropylamino)butanenitrile
CID 62306250
N-[1-(4-chlorophenyl)propyl]pent-3-yn-1-amine
CID 104758049
3-[(2-methylphenyl)methylamino]-3-phenylpropanenitrile
CID 55117724
2-(but-2-ynylamino)-2-phenylethanol
CID 63183049

Frequently Asked Questions

What is the IUPAC name of 3-(pent-3-ynylamino)-3-phenylpropanenitrile?
The IUPAC name of 3-(pent-3-ynylamino)-3-phenylpropanenitrile (CID 116643737) is 3-(pent-3-ynylamino)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(pent-3-ynylamino)-3-phenylpropanenitrile?
The canonical SMILES for 3-(pent-3-ynylamino)-3-phenylpropanenitrile is CC#CCCNC(CC#N)c1ccccc1.
What is the InChIKey of 3-(pent-3-ynylamino)-3-phenylpropanenitrile?
The InChIKey is ISWPCGCCTZJPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2/c1-2-3-7-12-16-14(10-11-15)13-8-5-4-6-9-13/h4-6,8-9,14,16H,7,10,12H2,1H3.
What are the key properties of 3-(pent-3-ynylamino)-3-phenylpropanenitrile?
3-(pent-3-ynylamino)-3-phenylpropanenitrile has a molecular weight of 212.30 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pent-3-ynylamino)-3-phenylpropanenitrile is sourced from PubChem (CID 116643737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).