2-[3-chloro-4-(chloromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C15H20Cl2N2 — CID 114064463

IUPAC2-[3-chloro-4-(chloromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC1CN2CCCC2CN1c1ccc(CCl)c(Cl)c1
InChIInChI=1S/C15H20Cl2N2/c1-11-9-18-6-2-3-14(18)10-19(11)13-5-4-12(8-16)15(17)7-13/h4-5,7,11,14H,2-3,6,8-10H2,1H3
InChIKeyVIPGZVKUHIXNLE-UHFFFAOYSA-N
MW299.25 g/mol
LogP3.75
Rot. Bonds2

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

2-[3-chloro-4-(chloromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 114064463) has the molecular formula C15H20Cl2N2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-[3-chloro-4-(chloromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-[3-chloro-4-(chloromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID114064463
Molecular FormulaC15H20Cl2N2
Molecular Weight299.25 g/mol
Exact Mass298.10
IUPAC Name2-[3-chloro-4-(chloromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCC1CN2CCCC2CN1c1ccc(CCl)c(Cl)c1
InChIInChI=1S/C15H20Cl2N2/c1-11-9-18-6-2-3-14(18)10-19(11)13-5-4-12(8-16)15(17)7-13/h4-5,7,11,14H,2-3,6,8-10H2,1H3
InChIKeyVIPGZVKUHIXNLE-UHFFFAOYSA-N
XLogP3.75
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methanol
CID 79943471
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
1-[2-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone
CID 79921870
2-[2-chloro-4-(chloromethyl)phenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 81152383
3-methyl-2-(4-pyrrolidin-1-ylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922744
[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-[3-chloro-4-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 114064368
3-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline
CID 79931599
N-[[4-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]methyl]cyclopropanamine
CID 79929011
6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,2,3,4-tetrahydroquinoline
CID 81197078
2-[4-(bromomethyl)-2-chlorophenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 107084529

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(chloromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of 2-[3-chloro-4-(chloromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 114064463) is 2-[3-chloro-4-(chloromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for 2-[3-chloro-4-(chloromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for 2-[3-chloro-4-(chloromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CC1CN2CCCC2CN1c1ccc(CCl)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(chloromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is VIPGZVKUHIXNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2/c1-11-9-18-6-2-3-14(18)10-19(11)13-5-4-12(8-16)15(17)7-13/h4-5,7,11,14H,2-3,6,8-10H2,1H3.
What are the key properties of 2-[3-chloro-4-(chloromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
2-[3-chloro-4-(chloromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 299.25 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(chloromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 114064463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).