1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-methylphenyl)butan-2-amine

C18H29N3 — CID 79928846

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-methylphenyl)butan-2-amine
SMILESCCC(N)C(c1ccccc1C)N1CCN2CCCC2C1
InChIInChI=1S/C18H29N3/c1-3-17(19)18(16-9-5-4-7-14(16)2)21-12-11-20-10-6-8-15(20)13-21/h4-5,7,9,15,17-18H,3,6,8,10-13,19H2,1-2H3
InChIKeyDPOSDJJBDUJHPT-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.55
Rot. Bonds4

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-methylphenyl)butan-2-amine

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-methylphenyl)butan-2-amine (PubChem CID 79928846) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-methylphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-methylphenyl)butan-2-amine
PubChem CID79928846
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-methylphenyl)butan-2-amine
SMILESCCC(N)C(c1ccccc1C)N1CCN2CCCC2C1
InChIInChI=1S/C18H29N3/c1-3-17(19)18(16-9-5-4-7-14(16)2)21-12-11-20-10-6-8-15(20)13-21/h4-5,7,9,15,17-18H,3,6,8,10-13,19H2,1-2H3
InChIKeyDPOSDJJBDUJHPT-UHFFFAOYSA-N
XLogP2.55
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-methylphenyl)butan-2-amine?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-methylphenyl)butan-2-amine (CID 79928846) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-methylphenyl)butan-2-amine.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-methylphenyl)butan-2-amine?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-methylphenyl)butan-2-amine is CCC(N)C(c1ccccc1C)N1CCN2CCCC2C1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-methylphenyl)butan-2-amine?
The InChIKey is DPOSDJJBDUJHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-3-17(19)18(16-9-5-4-7-14(16)2)21-12-11-20-10-6-8-15(20)13-21/h4-5,7,9,15,17-18H,3,6,8,10-13,19H2,1-2H3.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-methylphenyl)butan-2-amine?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-methylphenyl)butan-2-amine has a molecular weight of 287.45 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(2-methylphenyl)butan-2-amine is sourced from PubChem (CID 79928846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).