2-[2-chloro-4-(chloromethyl)phenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C16H22Cl2N2 — CID 81152383

IUPAC2-[2-chloro-4-(chloromethyl)phenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCC1CN2CCCCC2CN1c1ccc(CCl)cc1Cl
InChIInChI=1S/C16H22Cl2N2/c1-12-10-19-7-3-2-4-14(19)11-20(12)16-6-5-13(9-17)8-15(16)18/h5-6,8,12,14H,2-4,7,9-11H2,1H3
InChIKeyLMGKLHXIQIIBPT-UHFFFAOYSA-N
MW313.27 g/mol
LogP4.14
Rot. Bonds2

About 2-[2-chloro-4-(chloromethyl)phenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

2-[2-chloro-4-(chloromethyl)phenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 81152383) has the molecular formula C16H22Cl2N2 and a molecular weight of 313.27 g/mol. Its IUPAC name is 2-[2-chloro-4-(chloromethyl)phenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[2-chloro-4-(chloromethyl)phenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID81152383
Molecular FormulaC16H22Cl2N2
Molecular Weight313.27 g/mol
Exact Mass312.12
IUPAC Name2-[2-chloro-4-(chloromethyl)phenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCC1CN2CCCCC2CN1c1ccc(CCl)cc1Cl
InChIInChI=1S/C16H22Cl2N2/c1-12-10-19-7-3-2-4-14(19)11-20(12)16-6-5-13(9-17)8-15(16)18/h5-6,8,12,14H,2-4,7,9-11H2,1H3
InChIKeyLMGKLHXIQIIBPT-UHFFFAOYSA-N
XLogP4.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[2-chloro-4-(chloromethyl)phenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(bromomethyl)-2-chlorophenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 107084529
[3-chloro-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methanamine
CID 79941249
1-[2-chloro-4-(chloromethyl)phenyl]-2-methylazepane
CID 81150934
2-(2,3-dichlorophenyl)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79925914
2-[3-chloro-4-(chloromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 114064463
2-chloro-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline
CID 104834718
1-[2-chloro-4-(chloromethyl)phenyl]-4-cyclopentylpiperazine
CID 81152611
[5-chloro-6-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-pyridinyl]methanamine
CID 79924881
2-[5-bromo-2-(chloromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79943873
2-(4-chloro-3-fluorophenyl)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79926232
2-(2,5-dimethoxyphenyl)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79916612
2-(2-chloro-4-fluorophenyl)-3-ethyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79926838

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(chloromethyl)phenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of 2-[2-chloro-4-(chloromethyl)phenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 81152383) is 2-[2-chloro-4-(chloromethyl)phenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for 2-[2-chloro-4-(chloromethyl)phenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for 2-[2-chloro-4-(chloromethyl)phenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is CC1CN2CCCCC2CN1c1ccc(CCl)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-(chloromethyl)phenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is LMGKLHXIQIIBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2/c1-12-10-19-7-3-2-4-14(19)11-20(12)16-6-5-13(9-17)8-15(16)18/h5-6,8,12,14H,2-4,7,9-11H2,1H3.
What are the key properties of 2-[2-chloro-4-(chloromethyl)phenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
2-[2-chloro-4-(chloromethyl)phenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 313.27 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(chloromethyl)phenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 81152383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).