3-[4-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperazin-1-yl]propanenitrile

C15H28N4O — CID 107472554

IUPAC3-[4-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperazin-1-yl]propanenitrile
SMILESCC(C)(C)CC(CN)C(=O)N1CCN(CCC#N)CC1
InChIInChI=1S/C15H28N4O/c1-15(2,3)11-13(12-17)14(20)19-9-7-18(8-10-19)6-4-5-16/h13H,4,6-12,17H2,1-3H3
InChIKeyRVZMGQSWTYKGDY-UHFFFAOYSA-N
MW280.42 g/mol
LogP1.06
Rot. Bonds5

About 3-[4-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperazin-1-yl]propanenitrile

3-[4-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperazin-1-yl]propanenitrile (PubChem CID 107472554) has the molecular formula C15H28N4O and a molecular weight of 280.42 g/mol. Its IUPAC name is 3-[4-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperazin-1-yl]propanenitrile
PubChem CID107472554
Molecular FormulaC15H28N4O
Molecular Weight280.42 g/mol
Exact Mass280.23
IUPAC Name3-[4-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperazin-1-yl]propanenitrile
SMILESCC(C)(C)CC(CN)C(=O)N1CCN(CCC#N)CC1
InChIInChI=1S/C15H28N4O/c1-15(2,3)11-13(12-17)14(20)19-9-7-18(8-10-19)6-4-5-16/h13H,4,6-12,17H2,1-3H3
InChIKeyRVZMGQSWTYKGDY-UHFFFAOYSA-N
XLogP1.06
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-4,4-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 107471862
2-(aminomethyl)-4,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one
CID 107470882
3-[4-(2-bromo-3-methylbutanoyl)piperazin-1-yl]propanenitrile
CID 115347852
4-[2-(aminomethyl)-4,4-dimethylpentanoyl]-N-ethylpiperazine-1-carboxamide
CID 107471510
3-[4-(2-amino-2-ethylbutanoyl)piperazin-1-yl]propanenitrile
CID 113291583
3-[4-(6-amino-2-methylheptanoyl)piperazin-1-yl]propanenitrile
CID 115348007
2-(aminomethyl)-1-[(3S)-3-hydroxypiperidin-1-yl]-4,4-dimethylpentan-1-one
CID 107472973
2-[1-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperidin-4-yl]acetic acid
CID 107472406
3-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]propanenitrile
CID 115347864
1-[2-(aminomethyl)-4,4-dimethylpentanoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 107471562
3-[4-[(E)-but-2-enoyl]piperazin-1-yl]propanenitrile
CID 115347860
2-(aminomethyl)-N,N-bis(2-cyanoethyl)-4,4-dimethylpentanamide
CID 107471659

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperazin-1-yl]propanenitrile (CID 107472554) is 3-[4-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperazin-1-yl]propanenitrile is CC(C)(C)CC(CN)C(=O)N1CCN(CCC#N)CC1.
What is the InChIKey of 3-[4-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperazin-1-yl]propanenitrile?
The InChIKey is RVZMGQSWTYKGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O/c1-15(2,3)11-13(12-17)14(20)19-9-7-18(8-10-19)6-4-5-16/h13H,4,6-12,17H2,1-3H3.
What are the key properties of 3-[4-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperazin-1-yl]propanenitrile?
3-[4-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperazin-1-yl]propanenitrile has a molecular weight of 280.42 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 107472554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).