4-chloro-N-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]aniline

C17H26ClN3 — CID 79916151

IUPAC4-chloro-N-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]aniline
SMILESCC1CN2CCCCC2CN1CCNc1ccc(Cl)cc1
InChIInChI=1S/C17H26ClN3/c1-14-12-21-10-3-2-4-17(21)13-20(14)11-9-19-16-7-5-15(18)6-8-16/h5-8,14,17,19H,2-4,9-13H2,1H3
InChIKeyPUMAAPDFAHLDER-UHFFFAOYSA-N
MW307.87 g/mol
LogP3.31
Rot. Bonds4

About 4-chloro-N-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]aniline

4-chloro-N-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]aniline (PubChem CID 79916151) has the molecular formula C17H26ClN3 and a molecular weight of 307.87 g/mol. Its IUPAC name is 4-chloro-N-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]aniline
PubChem CID79916151
Molecular FormulaC17H26ClN3
Molecular Weight307.87 g/mol
Exact Mass307.18
IUPAC Name4-chloro-N-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]aniline
SMILESCC1CN2CCCCC2CN1CCNc1ccc(Cl)cc1
InChIInChI=1S/C17H26ClN3/c1-14-12-21-10-3-2-4-17(21)13-20(14)11-9-19-16-7-5-15(18)6-8-16/h5-8,14,17,19H,2-4,9-13H2,1H3
InChIKeyPUMAAPDFAHLDER-UHFFFAOYSA-N
XLogP3.31
TPSA18.51 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 ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]aniline
CID 79945632
2-methyl-N-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]propan-2-amine
CID 79935975
(3S)-2-[(4-chlorophenyl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 110211166
2,2,2-trifluoro-N-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]ethanamine
CID 79935382
N-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]cyclopentanamine
CID 79944036
N-[2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]cyclohexanamine
CID 79047120
N,4,4-trimethyl-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pentan-3-amine
CID 79925267
N-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]prop-2-en-1-amine
CID 79935553
2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 79920744
N',N'-dimethyl-N-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]propane-1,3-diamine
CID 79924622
2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 78992575
2-[2-(3-fluorophenyl)ethyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79925729

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]aniline?
The IUPAC name of 4-chloro-N-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]aniline (CID 79916151) is 4-chloro-N-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]aniline.
What is the SMILES notation for 4-chloro-N-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]aniline?
The canonical SMILES for 4-chloro-N-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]aniline is CC1CN2CCCCC2CN1CCNc1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]aniline?
The InChIKey is PUMAAPDFAHLDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3/c1-14-12-21-10-3-2-4-17(21)13-20(14)11-9-19-16-7-5-15(18)6-8-16/h5-8,14,17,19H,2-4,9-13H2,1H3.
What are the key properties of 4-chloro-N-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]aniline?
4-chloro-N-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]aniline has a molecular weight of 307.87 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]aniline is sourced from PubChem (CID 79916151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).