3-(pent-4-ynylamino)benzonitrile

C12H12N2 — CID 115871888

IUPAC3-(pent-4-ynylamino)benzonitrile
SMILESC#CCCCNc1cccc(C#N)c1
InChIInChI=1S/C12H12N2/c1-2-3-4-8-14-12-7-5-6-11(9-12)10-13/h1,5-7,9,14H,3-4,8H2
InChIKeyTXCVJKCUDCCGPH-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.38
Rot. Bonds4

About 3-(pent-4-ynylamino)benzonitrile

3-(pent-4-ynylamino)benzonitrile (PubChem CID 115871888) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-(pent-4-ynylamino)benzonitrile.

Molecular Properties

Compound Name3-(pent-4-ynylamino)benzonitrile
PubChem CID115871888
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name3-(pent-4-ynylamino)benzonitrile
SMILESC#CCCCNc1cccc(C#N)c1
InChIInChI=1S/C12H12N2/c1-2-3-4-8-14-12-7-5-6-11(9-12)10-13/h1,5-7,9,14H,3-4,8H2
InChIKeyTXCVJKCUDCCGPH-UHFFFAOYSA-N
XLogP2.38
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.38
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-(4-aminobutylamino)benzonitrile
CID 94253346
3-fluoro-5-(pent-4-ynylamino)benzonitrile
CID 106222300
3-(7-methyloctylamino)benzonitrile
CID 114004105
3-chloro-4-(pent-4-ynylamino)benzonitrile
CID 103878417
3-(2,2-difluoroethylamino)benzonitrile
CID 60922387
3-(2-piperidin-1-ylethylamino)benzonitrile
CID 102815794
5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile
CID 113459943
N-hex-5-ynylaniline
CID 166956597
3-ethynyl-N-pentylaniline
CID 28564079
2-nitro-4-(pent-4-ynylamino)benzonitrile
CID 106222296
2-nitro-5-(pent-4-ynylamino)benzonitrile
CID 104843972
3-[2-(2-oxo-1-pyridinyl)ethylamino]benzonitrile
CID 82897372

Frequently Asked Questions

What is the IUPAC name of 3-(pent-4-ynylamino)benzonitrile?
The IUPAC name of 3-(pent-4-ynylamino)benzonitrile (CID 115871888) is 3-(pent-4-ynylamino)benzonitrile.
What is the SMILES notation for 3-(pent-4-ynylamino)benzonitrile?
The canonical SMILES for 3-(pent-4-ynylamino)benzonitrile is C#CCCCNc1cccc(C#N)c1.
What is the InChIKey of 3-(pent-4-ynylamino)benzonitrile?
The InChIKey is TXCVJKCUDCCGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c1-2-3-4-8-14-12-7-5-6-11(9-12)10-13/h1,5-7,9,14H,3-4,8H2.
What are the key properties of 3-(pent-4-ynylamino)benzonitrile?
3-(pent-4-ynylamino)benzonitrile has a molecular weight of 184.24 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pent-4-ynylamino)benzonitrile is sourced from PubChem (CID 115871888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).