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

C17H26ClN3 — CID 81159815

IUPAC1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-chlorophenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(N2CCN3CCCC3C2)c(Cl)c1
InChIInChI=1S/C17H26ClN3/c1-2-14(19)10-13-5-6-17(16(18)11-13)21-9-8-20-7-3-4-15(20)12-21/h5-6,11,14-15H,2-4,7-10,12,19H2,1H3
InChIKeyHWRQVAQLGAASKV-UHFFFAOYSA-N
MW307.87 g/mol
LogP2.90
Rot. Bonds4

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

1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-chlorophenyl]butan-2-amine (PubChem CID 81159815) has the molecular formula C17H26ClN3 and a molecular weight of 307.87 g/mol. Its IUPAC name is 1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-chlorophenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-chlorophenyl]butan-2-amine
PubChem CID81159815
Molecular FormulaC17H26ClN3
Molecular Weight307.87 g/mol
Exact Mass307.18
IUPAC Name1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-chlorophenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(N2CCN3CCCC3C2)c(Cl)c1
InChIInChI=1S/C17H26ClN3/c1-2-14(19)10-13-5-6-17(16(18)11-13)21-9-8-20-7-3-4-15(20)12-21/h5-6,11,14-15H,2-4,7-10,12,19H2,1H3
InChIKeyHWRQVAQLGAASKV-UHFFFAOYSA-N
XLogP2.90
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]methyl]ethanamine
CID 81145900
1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]butan-2-amine
CID 81166008
1-[3-chloro-4-(2-propylpiperidin-1-yl)phenyl]butan-2-amine
CID 83046686
1-[3-chloro-4-(3-methylpiperidin-1-yl)phenyl]propan-2-amine
CID 81165910
2-(2-chloro-4-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79938997
(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]ethanol
CID 79935263
1-[2-chloro-4-(chloromethyl)phenyl]-4-cyclopentylpiperazine
CID 81152611
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-chloroaniline
CID 113315828
(1R)-1-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]propan-1-amine
CID 103959029
[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methanamine
CID 63089006
[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-fluorophenyl]methanol
CID 79943710
[3-chloro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methanamine
CID 79941249

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-chlorophenyl]butan-2-amine?
The IUPAC name of 1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-chlorophenyl]butan-2-amine (CID 81159815) is 1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-chlorophenyl]butan-2-amine.
What is the SMILES notation for 1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-chlorophenyl]butan-2-amine?
The canonical SMILES for 1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-chlorophenyl]butan-2-amine is CCC(N)Cc1ccc(N2CCN3CCCC3C2)c(Cl)c1.
What is the InChIKey of 1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-chlorophenyl]butan-2-amine?
The InChIKey is HWRQVAQLGAASKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3/c1-2-14(19)10-13-5-6-17(16(18)11-13)21-9-8-20-7-3-4-15(20)12-21/h5-6,11,14-15H,2-4,7-10,12,19H2,1H3.
What are the key properties of 1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-chlorophenyl]butan-2-amine?
1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-chlorophenyl]butan-2-amine has a molecular weight of 307.87 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-chlorophenyl]butan-2-amine is sourced from PubChem (CID 81159815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).