1-benzyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine;ethane

C16H26N2 — CID 123575402

IUPAC1-benzyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine;ethane
SMILESCC.c1ccc(CN2CCCN3CCCC32)cc1
InChIInChI=1S/C14H20N2.C2H6/c1-2-6-13(7-3-1)12-16-11-5-10-15-9-4-8-14(15)16;1-2/h1-3,6-7,14H,4-5,8-12H2;1-2H3
InChIKeyVQPRWAYXLBAUIT-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.34
Rot. Bonds2

About 1-benzyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine;ethane

1-benzyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine;ethane (PubChem CID 123575402) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-benzyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine;ethane.

Molecular Properties

Compound Name1-benzyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine;ethane
PubChem CID123575402
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name1-benzyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine;ethane
SMILESCC.c1ccc(CN2CCCN3CCCC32)cc1
InChIInChI=1S/C14H20N2.C2H6/c1-2-6-13(7-3-1)12-16-11-5-10-15-9-4-8-14(15)16;1-2/h1-3,6-7,14H,4-5,8-12H2;1-2H3
InChIKeyVQPRWAYXLBAUIT-UHFFFAOYSA-N
XLogP3.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoic acid
CID 59294165
(4aS,5R,8aS)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline;(4aR,5S,8aR)-1-benzyl-5-pyrrolidin-1-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 161179572
2-(1-benzylpyrrolidin-2-yl)ethanol;ethane
CID 142002278
(2S)-1-benzyl-2-(dimethoxymethyl)pyrrolidine
CID 11715624
(1-benzylpyrrolidin-2-yl)methanediol;hydrochloride
CID 22235333
1-benzyl-N-methylpyrrolidin-2-amine;hydrochloride
CID 172758906
2-[2-[[4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)phenyl]methoxy]ethoxy]ethanol;methane
CID 145484701
1-benzyl-3,4,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrimidine
CID 163828667
butyl 4-(3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidin-1-ylmethyl)benzoate
CID 59294095
[(2S)-1-benzylpyrrolidin-2-yl]methanamine;hydrochloride
CID 22856183
2-(1-benzylpyrrolidin-2-yl)-2-cyclopentylethanamine
CID 82378997
1-benzyl-2-methoxypiperidin-3-ol
CID 70527191

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine;ethane?
The IUPAC name of 1-benzyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine;ethane (CID 123575402) is 1-benzyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine;ethane.
What is the SMILES notation for 1-benzyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine;ethane?
The canonical SMILES for 1-benzyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine;ethane is CC.c1ccc(CN2CCCN3CCCC32)cc1.
What is the InChIKey of 1-benzyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine;ethane?
The InChIKey is VQPRWAYXLBAUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2.C2H6/c1-2-6-13(7-3-1)12-16-11-5-10-15-9-4-8-14(15)16;1-2/h1-3,6-7,14H,4-5,8-12H2;1-2H3.
What are the key properties of 1-benzyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine;ethane?
1-benzyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine;ethane has a molecular weight of 246.40 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrimidine;ethane is sourced from PubChem (CID 123575402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).