2-[3-chloro-2-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C16H21Cl2N — CID 43620561

IUPAC2-[3-chloro-2-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESClCc1c(Cl)cccc1N1CCC2CCCCC2C1
InChIInChI=1S/C16H21Cl2N/c17-10-14-15(18)6-3-7-16(14)19-9-8-12-4-1-2-5-13(12)11-19/h3,6-7,12-13H,1-2,4-5,8-11H2
InChIKeyNNURPUQIBWVGDY-UHFFFAOYSA-N
MW298.26 g/mol
LogP5.10
Rot. Bonds2

About 2-[3-chloro-2-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

2-[3-chloro-2-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 43620561) has the molecular formula C16H21Cl2N and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-[3-chloro-2-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[3-chloro-2-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID43620561
Molecular FormulaC16H21Cl2N
Molecular Weight298.26 g/mol
Exact Mass297.11
IUPAC Name2-[3-chloro-2-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESClCc1c(Cl)cccc1N1CCC2CCCCC2C1
InChIInChI=1S/C16H21Cl2N/c17-10-14-15(18)6-3-7-16(14)19-9-8-12-4-1-2-5-13(12)11-19/h3,6-7,12-13H,1-2,4-5,8-11H2
InChIKeyNNURPUQIBWVGDY-UHFFFAOYSA-N
XLogP5.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.26
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 2-[3-chloro-2-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 43620561) is 2-[3-chloro-2-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 2-[3-chloro-2-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 2-[3-chloro-2-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is ClCc1c(Cl)cccc1N1CCC2CCCCC2C1.
What is the InChIKey of 2-[3-chloro-2-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is NNURPUQIBWVGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N/c17-10-14-15(18)6-3-7-16(14)19-9-8-12-4-1-2-5-13(12)11-19/h3,6-7,12-13H,1-2,4-5,8-11H2.
What are the key properties of 2-[3-chloro-2-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
2-[3-chloro-2-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 298.26 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(chloromethyl)phenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 43620561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).