8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-amine

C12H17ClN2 — CID 54472768

IUPAC8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-amine
SMILESCN1Cc2c(ccc(N)c2Cl)C(C)(C)C1
InChIInChI=1S/C12H17ClN2/c1-12(2)7-15(3)6-8-9(12)4-5-10(14)11(8)13/h4-5H,6-7,14H2,1-3H3
InChIKeyXJLTZQFGRMHZFL-UHFFFAOYSA-N
MW224.73 g/mol
LogP2.65
Rot. Bonds

About 8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-amine

8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-amine (PubChem CID 54472768) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-amine.

Molecular Properties

Compound Name8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-amine
PubChem CID54472768
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC Name8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-amine
SMILESCN1Cc2c(ccc(N)c2Cl)C(C)(C)C1
InChIInChI=1S/C12H17ClN2/c1-12(2)7-15(3)6-8-9(12)4-5-10(14)11(8)13/h4-5H,6-7,14H2,1-3H3
InChIKeyXJLTZQFGRMHZFL-UHFFFAOYSA-N
XLogP2.65
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-amine?
The IUPAC name of 8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-amine (CID 54472768) is 8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-amine.
What is the SMILES notation for 8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-amine?
The canonical SMILES for 8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-amine is CN1Cc2c(ccc(N)c2Cl)C(C)(C)C1.
What is the InChIKey of 8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-amine?
The InChIKey is XJLTZQFGRMHZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2/c1-12(2)7-15(3)6-8-9(12)4-5-10(14)11(8)13/h4-5H,6-7,14H2,1-3H3.
What are the key properties of 8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-amine?
8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-amine has a molecular weight of 224.73 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2,4,4-trimethyl-1,3-dihydroisoquinolin-7-amine is sourced from PubChem (CID 54472768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).