4,4-dimethyl-5-(pent-3-ynylamino)pentanenitrile

C12H20N2 — CID 116642917

IUPAC4,4-dimethyl-5-(pent-3-ynylamino)pentanenitrile
SMILESCC#CCCNCC(C)(C)CCC#N
InChIInChI=1S/C12H20N2/c1-4-5-6-10-14-11-12(2,3)8-7-9-13/h14H,6-8,10-11H2,1-3H3
InChIKeyFPUKOMLAMREJGO-UHFFFAOYSA-N
MW192.31 g/mol
LogP2.32
Rot. Bonds6

About 4,4-dimethyl-5-(pent-3-ynylamino)pentanenitrile

4,4-dimethyl-5-(pent-3-ynylamino)pentanenitrile (PubChem CID 116642917) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 4,4-dimethyl-5-(pent-3-ynylamino)pentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-5-(pent-3-ynylamino)pentanenitrile
PubChem CID116642917
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name4,4-dimethyl-5-(pent-3-ynylamino)pentanenitrile
SMILESCC#CCCNCC(C)(C)CCC#N
InChIInChI=1S/C12H20N2/c1-4-5-6-10-14-11-12(2,3)8-7-9-13/h14H,6-8,10-11H2,1-3H3
InChIKeyFPUKOMLAMREJGO-UHFFFAOYSA-N
XLogP2.32
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.32
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

4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile
CID 115664335
5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile
CID 115653244
2,2-dimethyl-N-pentyl-N'-pent-3-ynylpropane-1,3-diamine
CID 134309918
5-[2-[ethyl(propyl)amino]ethylamino]-4,4-dimethylpentanenitrile
CID 113247973
4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile
CID 115654451
5-(5-methoxypentylamino)-4,4-dimethylpentanenitrile
CID 115653005
5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-dimethylpentanenitrile
CID 115651171
3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylpropanamide
CID 115653050
4,4-dimethyl-5-(3-pyrrolidin-1-ylpropylamino)pentanenitrile
CID 115651688
5-(cyclopropylmethylamino)-4,4-dimethylpentanenitrile
CID 115652002
4,4-dimethyl-5-(2-thiomorpholin-4-ylethylamino)pentanenitrile
CID 103699415
5-[2-(4-chlorophenyl)ethylamino]-4,4-dimethylpentanenitrile
CID 113242821

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-(pent-3-ynylamino)pentanenitrile?
The IUPAC name of 4,4-dimethyl-5-(pent-3-ynylamino)pentanenitrile (CID 116642917) is 4,4-dimethyl-5-(pent-3-ynylamino)pentanenitrile.
What is the SMILES notation for 4,4-dimethyl-5-(pent-3-ynylamino)pentanenitrile?
The canonical SMILES for 4,4-dimethyl-5-(pent-3-ynylamino)pentanenitrile is CC#CCCNCC(C)(C)CCC#N.
What is the InChIKey of 4,4-dimethyl-5-(pent-3-ynylamino)pentanenitrile?
The InChIKey is FPUKOMLAMREJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2/c1-4-5-6-10-14-11-12(2,3)8-7-9-13/h14H,6-8,10-11H2,1-3H3.
What are the key properties of 4,4-dimethyl-5-(pent-3-ynylamino)pentanenitrile?
4,4-dimethyl-5-(pent-3-ynylamino)pentanenitrile has a molecular weight of 192.31 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-(pent-3-ynylamino)pentanenitrile is sourced from PubChem (CID 116642917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).