4-[(pent-4-yn-2-ylamino)methyl]benzonitrile

C13H14N2 — CID 115660257

IUPAC4-[(pent-4-yn-2-ylamino)methyl]benzonitrile
SMILESC#CCC(C)NCc1ccc(C#N)cc1
InChIInChI=1S/C13H14N2/c1-3-4-11(2)15-10-13-7-5-12(9-14)6-8-13/h1,5-8,11,15H,4,10H2,2H3
InChIKeyZXPQTPBUKRTNIK-UHFFFAOYSA-N
MW198.27 g/mol
LogP2.06
Rot. Bonds4

About 4-[(pent-4-yn-2-ylamino)methyl]benzonitrile

4-[(pent-4-yn-2-ylamino)methyl]benzonitrile (PubChem CID 115660257) has the molecular formula C13H14N2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 4-[(pent-4-yn-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(pent-4-yn-2-ylamino)methyl]benzonitrile
PubChem CID115660257
Molecular FormulaC13H14N2
Molecular Weight198.27 g/mol
Exact Mass198.12
IUPAC Name4-[(pent-4-yn-2-ylamino)methyl]benzonitrile
SMILESC#CCC(C)NCc1ccc(C#N)cc1
InChIInChI=1S/C13H14N2/c1-3-4-11(2)15-10-13-7-5-12(9-14)6-8-13/h1,5-8,11,15H,4,10H2,2H3
InChIKeyZXPQTPBUKRTNIK-UHFFFAOYSA-N
XLogP2.06
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 52.06
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

4-[[[(2R)-4-hydroxybutan-2-yl]amino]methyl]benzonitrile
CID 103854827
2-(4-cyanophenyl)-N-pent-4-yn-2-ylacetamide
CID 113245290
N-[(3,4-dichlorophenyl)methyl]pent-4-yn-2-amine
CID 115660206
4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile
CID 79254098
4-[[1-(2-methylphenyl)propan-2-ylamino]methyl]benzonitrile
CID 60943745
4-[(3-methoxybutan-2-ylamino)methyl]benzonitrile
CID 115709857
N-[(3,4-dimethoxyphenyl)methyl]pent-4-yn-2-amine
CID 115660255
N-[(1-propan-2-ylpyrazol-4-yl)methyl]pent-4-yn-2-amine
CID 103707752
4-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]benzonitrile
CID 43694814
1-(4-cyanophenyl)-3-pent-4-yn-2-ylurea
CID 115662961
(2R)-2-[(4-cyanophenyl)methylamino]-N-methylpropanamide
CID 93355745
4-[1-[[4-(hydroxymethyl)phenyl]methylamino]ethyl]benzonitrile
CID 110009797

Frequently Asked Questions

What is the IUPAC name of 4-[(pent-4-yn-2-ylamino)methyl]benzonitrile?
The IUPAC name of 4-[(pent-4-yn-2-ylamino)methyl]benzonitrile (CID 115660257) is 4-[(pent-4-yn-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 4-[(pent-4-yn-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 4-[(pent-4-yn-2-ylamino)methyl]benzonitrile is C#CCC(C)NCc1ccc(C#N)cc1.
What is the InChIKey of 4-[(pent-4-yn-2-ylamino)methyl]benzonitrile?
The InChIKey is ZXPQTPBUKRTNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2/c1-3-4-11(2)15-10-13-7-5-12(9-14)6-8-13/h1,5-8,11,15H,4,10H2,2H3.
What are the key properties of 4-[(pent-4-yn-2-ylamino)methyl]benzonitrile?
4-[(pent-4-yn-2-ylamino)methyl]benzonitrile has a molecular weight of 198.27 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pent-4-yn-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 115660257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).