3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(methylamino)propanenitrile

C12H22N4 — CID 79943619

IUPAC3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(methylamino)propanenitrile
SMILESCNC(C#N)CN1CC2CCCN2CC1C
InChIInChI=1S/C12H22N4/c1-10-7-15-5-3-4-12(15)9-16(10)8-11(6-13)14-2/h10-12,14H,3-5,7-9H2,1-2H3
InChIKeyVSLHLLBMQGAVTB-UHFFFAOYSA-N
MW222.34 g/mol
LogP0.27
Rot. Bonds3

About 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(methylamino)propanenitrile

3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(methylamino)propanenitrile (PubChem CID 79943619) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(methylamino)propanenitrile.

Molecular Properties

Compound Name3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(methylamino)propanenitrile
PubChem CID79943619
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(methylamino)propanenitrile
SMILESCNC(C#N)CN1CC2CCCN2CC1C
InChIInChI=1S/C12H22N4/c1-10-7-15-5-3-4-12(15)9-16(10)8-11(6-13)14-2/h10-12,14H,3-5,7-9H2,1-2H3
InChIKeyVSLHLLBMQGAVTB-UHFFFAOYSA-N
XLogP0.27
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-(2,3,3-trimethylbutyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 83147463
1-cyclopropyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanamine
CID 79938013
3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propane-1,2-diol
CID 115773027
2-ethyl-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 112734151
3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(propan-2-ylamino)propan-1-ol
CID 79936540
methyl 2-bromo-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoate
CID 81100436
1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N-propylpentan-2-amine
CID 79938912
N,2-dimethyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-2-amine
CID 79943400
2-amino-3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propanoic acid
CID 79938635
2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanol
CID 115824235
3,3-dimethyl-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-2-amine
CID 79945732
2-(methylamino)-3-(3-methyl-1,4-oxazepan-4-yl)propanenitrile
CID 131197800

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(methylamino)propanenitrile?
The IUPAC name of 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(methylamino)propanenitrile (CID 79943619) is 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(methylamino)propanenitrile.
What is the SMILES notation for 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(methylamino)propanenitrile?
The canonical SMILES for 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(methylamino)propanenitrile is CNC(C#N)CN1CC2CCCN2CC1C.
What is the InChIKey of 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(methylamino)propanenitrile?
The InChIKey is VSLHLLBMQGAVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c1-10-7-15-5-3-4-12(15)9-16(10)8-11(6-13)14-2/h10-12,14H,3-5,7-9H2,1-2H3.
What are the key properties of 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(methylamino)propanenitrile?
3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(methylamino)propanenitrile has a molecular weight of 222.34 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(methylamino)propanenitrile is sourced from PubChem (CID 79943619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).