(3S,4R)-1-(chloromethyl)-3,4-dimethyl-3,4-dihydroisoquinoline;hydrochloride

C12H15Cl2N — CID 67869522

IUPAC(3S,4R)-1-(chloromethyl)-3,4-dimethyl-3,4-dihydroisoquinoline;hydrochloride
SMILESC[C@@H]1N=C(CCl)c2ccccc2[C@H]1C.Cl
InChIInChI=1S/C12H14ClN.ClH/c1-8-9(2)14-12(7-13)11-6-4-3-5-10(8)11;/h3-6,8-9H,7H2,1-2H3;1H/t8-,9-;/m0./s1
InChIKeyMYIJMUUHZCPHHM-OZZZDHQUSA-N
MW244.16 g/mol
LogP3.64
Rot. Bonds1

About (3S,4R)-1-(chloromethyl)-3,4-dimethyl-3,4-dihydroisoquinoline;hydrochloride

(3S,4R)-1-(chloromethyl)-3,4-dimethyl-3,4-dihydroisoquinoline;hydrochloride (PubChem CID 67869522) has the molecular formula C12H15Cl2N and a molecular weight of 244.16 g/mol. Its IUPAC name is (3S,4R)-1-(chloromethyl)-3,4-dimethyl-3,4-dihydroisoquinoline;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-(chloromethyl)-3,4-dimethyl-3,4-dihydroisoquinoline;hydrochloride
PubChem CID67869522
Molecular FormulaC12H15Cl2N
Molecular Weight244.16 g/mol
Exact Mass243.06
IUPAC Name(3S,4R)-1-(chloromethyl)-3,4-dimethyl-3,4-dihydroisoquinoline;hydrochloride
SMILESC[C@@H]1N=C(CCl)c2ccccc2[C@H]1C.Cl
InChIInChI=1S/C12H14ClN.ClH/c1-8-9(2)14-12(7-13)11-6-4-3-5-10(8)11;/h3-6,8-9H,7H2,1-2H3;1H/t8-,9-;/m0./s1
InChIKeyMYIJMUUHZCPHHM-OZZZDHQUSA-N
XLogP3.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 53.64
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 (3S,4R)-1-(chloromethyl)-3,4-dimethyl-3,4-dihydroisoquinoline;hydrochloride?
The IUPAC name of (3S,4R)-1-(chloromethyl)-3,4-dimethyl-3,4-dihydroisoquinoline;hydrochloride (CID 67869522) is (3S,4R)-1-(chloromethyl)-3,4-dimethyl-3,4-dihydroisoquinoline;hydrochloride.
What is the SMILES notation for (3S,4R)-1-(chloromethyl)-3,4-dimethyl-3,4-dihydroisoquinoline;hydrochloride?
The canonical SMILES for (3S,4R)-1-(chloromethyl)-3,4-dimethyl-3,4-dihydroisoquinoline;hydrochloride is C[C@@H]1N=C(CCl)c2ccccc2[C@H]1C.Cl.
What is the InChIKey of (3S,4R)-1-(chloromethyl)-3,4-dimethyl-3,4-dihydroisoquinoline;hydrochloride?
The InChIKey is MYIJMUUHZCPHHM-OZZZDHQUSA-N. The full InChI is InChI=1S/C12H14ClN.ClH/c1-8-9(2)14-12(7-13)11-6-4-3-5-10(8)11;/h3-6,8-9H,7H2,1-2H3;1H/t8-,9-;/m0./s1.
What are the key properties of (3S,4R)-1-(chloromethyl)-3,4-dimethyl-3,4-dihydroisoquinoline;hydrochloride?
(3S,4R)-1-(chloromethyl)-3,4-dimethyl-3,4-dihydroisoquinoline;hydrochloride has a molecular weight of 244.16 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(chloromethyl)-3,4-dimethyl-3,4-dihydroisoquinoline;hydrochloride is sourced from PubChem (CID 67869522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).