2,2-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]butanenitrile

C12H20N4 — CID 80688978

IUPAC2,2-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]butanenitrile
SMILESCn1cc(CCNCCC(C)(C)C#N)cn1
InChIInChI=1S/C12H20N4/c1-12(2,10-13)5-7-14-6-4-11-8-15-16(3)9-11/h8-9,14H,4-7H2,1-3H3
InChIKeyGHEKXCYFYKUDHY-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.49
Rot. Bonds6

About 2,2-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]butanenitrile

2,2-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]butanenitrile (PubChem CID 80688978) has the molecular formula C12H20N4 and a molecular weight of 220.32 g/mol. Its IUPAC name is 2,2-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]butanenitrile
PubChem CID80688978
Molecular FormulaC12H20N4
Molecular Weight220.32 g/mol
Exact Mass220.17
IUPAC Name2,2-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]butanenitrile
SMILESCn1cc(CCNCCC(C)(C)C#N)cn1
InChIInChI=1S/C12H20N4/c1-12(2,10-13)5-7-14-6-4-11-8-15-16(3)9-11/h8-9,14H,4-7H2,1-3H3
InChIKeyGHEKXCYFYKUDHY-UHFFFAOYSA-N
XLogP1.49
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-methylpyrazol-4-yl)ethyl]-2-pyridin-4-ylethanamine
CID 80688590
3-cyclopropyl-N-[2-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 103002222
2-(1-methylpyrazol-3-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 106104866
N-[2-(1-methylpyrazol-4-yl)ethyl]-4-methylsulfanylbutan-1-amine
CID 103002144
2,2-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]heptan-1-amine
CID 103001701
6-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]hexan-1-amine
CID 107844230
2-(1-methylpyrazol-4-yl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 79003445
4-methoxy-2-methyl-1-[2-(1-methylpyrazol-4-yl)ethylamino]butan-2-ol
CID 106255495
N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylprop-2-yn-1-amine
CID 80688821
3,5-difluoro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzonitrile
CID 107038646
2,6-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]pyridine-3-carbonitrile
CID 81060304
N-[(1-methylcyclobutyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 106813065

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]butanenitrile?
The IUPAC name of 2,2-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]butanenitrile (CID 80688978) is 2,2-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]butanenitrile is Cn1cc(CCNCCC(C)(C)C#N)cn1.
What is the InChIKey of 2,2-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]butanenitrile?
The InChIKey is GHEKXCYFYKUDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4/c1-12(2,10-13)5-7-14-6-4-11-8-15-16(3)9-11/h8-9,14H,4-7H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]butanenitrile?
2,2-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]butanenitrile has a molecular weight of 220.32 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]butanenitrile is sourced from PubChem (CID 80688978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).