2-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride

C15H27ClN4 — CID 120844094

IUPAC2-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
SMILESCC(C)n1nccc1CN1CC2CCCC(N)C2C1.Cl
InChIInChI=1S/C15H26N4.ClH/c1-11(2)19-13(6-7-17-19)9-18-8-12-4-3-5-15(16)14(12)10-18;/h6-7,11-12,14-15H,3-5,8-10,16H2,1-2H3;1H
InChIKeyGJIFRHYXIRHPHY-UHFFFAOYSA-N
MW298.86 g/mol
LogP2.44
Rot. Bonds3

About 2-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride

2-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride (PubChem CID 120844094) has the molecular formula C15H27ClN4 and a molecular weight of 298.86 g/mol. Its IUPAC name is 2-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride.

Molecular Properties

Compound Name2-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
PubChem CID120844094
Molecular FormulaC15H27ClN4
Molecular Weight298.86 g/mol
Exact Mass298.19
IUPAC Name2-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
SMILESCC(C)n1nccc1CN1CC2CCCC(N)C2C1.Cl
InChIInChI=1S/C15H26N4.ClH/c1-11(2)19-13(6-7-17-19)9-18-8-12-4-3-5-15(16)14(12)10-18;/h6-7,11-12,14-15H,3-5,8-10,16H2,1-2H3;1H
InChIKeyGJIFRHYXIRHPHY-UHFFFAOYSA-N
XLogP2.44
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.86
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The IUPAC name of 2-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride (CID 120844094) is 2-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride.
What is the SMILES notation for 2-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The canonical SMILES for 2-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride is CC(C)n1nccc1CN1CC2CCCC(N)C2C1.Cl.
What is the InChIKey of 2-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
The InChIKey is GJIFRHYXIRHPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4.ClH/c1-11(2)19-13(6-7-17-19)9-18-8-12-4-3-5-15(16)14(12)10-18;/h6-7,11-12,14-15H,3-5,8-10,16H2,1-2H3;1H.
What are the key properties of 2-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride?
2-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride has a molecular weight of 298.86 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-ylpyrazol-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride is sourced from PubChem (CID 120844094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).