2-methyl-2-(4-pent-3-ynylpiperazin-1-yl)propanenitrile

C13H21N3 — CID 104807701

IUPAC2-methyl-2-(4-pent-3-ynylpiperazin-1-yl)propanenitrile
SMILESCC#CCCN1CCN(C(C)(C)C#N)CC1
InChIInChI=1S/C13H21N3/c1-4-5-6-7-15-8-10-16(11-9-15)13(2,3)12-14/h6-11H2,1-3H3
InChIKeyFUIYHWPLWOGGBK-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.32
Rot. Bonds3

About 2-methyl-2-(4-pent-3-ynylpiperazin-1-yl)propanenitrile

2-methyl-2-(4-pent-3-ynylpiperazin-1-yl)propanenitrile (PubChem CID 104807701) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-methyl-2-(4-pent-3-ynylpiperazin-1-yl)propanenitrile.

Molecular Properties

Compound Name2-methyl-2-(4-pent-3-ynylpiperazin-1-yl)propanenitrile
PubChem CID104807701
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name2-methyl-2-(4-pent-3-ynylpiperazin-1-yl)propanenitrile
SMILESCC#CCCN1CCN(C(C)(C)C#N)CC1
InChIInChI=1S/C13H21N3/c1-4-5-6-7-15-8-10-16(11-9-15)13(2,3)12-14/h6-11H2,1-3H3
InChIKeyFUIYHWPLWOGGBK-UHFFFAOYSA-N
XLogP1.32
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-pent-3-ynylpiperazine
CID 126973229
2-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]propanenitrile
CID 112589445
1-pent-3-ynylpiperidine-4-carbonitrile
CID 104746282
3-[4-(2-cyanopropan-2-yl)piperazin-1-yl]-N-cyclopropylpropanamide
CID 55201788
2-methyl-2-[4-[2-(2-methylpyrazol-3-yl)ethyl]piperazin-1-yl]propanenitrile
CID 103002528
2-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile
CID 63340060
2-(4-pent-3-ynylpiperazin-1-yl)ethanesulfonic acid
CID 118360961
1-pent-3-ynylpiperidin-4-one
CID 104807755
N-(2-cyanoethyl)-2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]acetamide
CID 63339386
1-hex-4-ynyl-4-methylpiperazine
CID 143413129
2-[4-(2,2-difluoro-2-phenylethyl)piperazin-1-yl]-2-methylpropanenitrile
CID 116789396
6-(4-tert-butylpiperazin-1-yl)-2,2-dimethylhexanenitrile
CID 106709889

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-pent-3-ynylpiperazin-1-yl)propanenitrile?
The IUPAC name of 2-methyl-2-(4-pent-3-ynylpiperazin-1-yl)propanenitrile (CID 104807701) is 2-methyl-2-(4-pent-3-ynylpiperazin-1-yl)propanenitrile.
What is the SMILES notation for 2-methyl-2-(4-pent-3-ynylpiperazin-1-yl)propanenitrile?
The canonical SMILES for 2-methyl-2-(4-pent-3-ynylpiperazin-1-yl)propanenitrile is CC#CCCN1CCN(C(C)(C)C#N)CC1.
What is the InChIKey of 2-methyl-2-(4-pent-3-ynylpiperazin-1-yl)propanenitrile?
The InChIKey is FUIYHWPLWOGGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-4-5-6-7-15-8-10-16(11-9-15)13(2,3)12-14/h6-11H2,1-3H3.
What are the key properties of 2-methyl-2-(4-pent-3-ynylpiperazin-1-yl)propanenitrile?
2-methyl-2-(4-pent-3-ynylpiperazin-1-yl)propanenitrile has a molecular weight of 219.33 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-pent-3-ynylpiperazin-1-yl)propanenitrile is sourced from PubChem (CID 104807701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).