1,3,3-trimethyl-4H-isoquinoline

C12H15N — CID 594161

IUPAC1,3,3-trimethyl-4H-isoquinoline
SMILESCC1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C12H15N/c1-9-11-7-5-4-6-10(11)8-12(2,3)13-9/h4-7H,8H2,1-3H3
InChIKeyHFNOAVXTUXLYNM-UHFFFAOYSA-N
MW173.26 g/mol
LogP2.83
Rot. Bonds

About 1,3,3-trimethyl-4H-isoquinoline

1,3,3-trimethyl-4H-isoquinoline (PubChem CID 594161) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 1,3,3-trimethyl-4H-isoquinoline.

Molecular Properties

Compound Name1,3,3-trimethyl-4H-isoquinoline
PubChem CID594161
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name1,3,3-trimethyl-4H-isoquinoline
SMILESCC1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C12H15N/c1-9-11-7-5-4-6-10(11)8-12(2,3)13-9/h4-7H,8H2,1-3H3
InChIKeyHFNOAVXTUXLYNM-UHFFFAOYSA-N
XLogP2.83
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-Phenyl-2,3,4,5-tetrahydropyridine
CID 11829725
3,4-Dihydro-1-(phenylmethyl)isoquinoline
CID 32719
3,4-Dihydroisoquinoline
CID 76705
1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one
CID 2865089
Isoquinoline, 3,4-dihydro-3,3-dimethyl-, 2-oxide
CID 3073403
1-Phenyl-3,4-dihydroisoquinoline
CID 609926
1-Methyl-3,4-dihydroisoquinoline
CID 231502
1-Benzyl-3,4-dihydroisoquinoline hydrochloride
CID 45048805
4-(3,4-Dihydroisoquinolin-1-yl)heptanedinitrile
CID 2842456
1,3,3,6,7-Pentamethyl-3,4-dihydroisoquinoline hydrochloride
CID 16192861
3-Methyl-1-phenethyl-3,4-dihydroisoquinoline hydrochloride
CID 24747746
2-(3-Fluorophenyl)-3,4,5,6-tetrahydro-pyridine
CID 12009050

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-4H-isoquinoline?
The IUPAC name of 1,3,3-trimethyl-4H-isoquinoline (CID 594161) is 1,3,3-trimethyl-4H-isoquinoline.
What is the SMILES notation for 1,3,3-trimethyl-4H-isoquinoline?
The canonical SMILES for 1,3,3-trimethyl-4H-isoquinoline is CC1=NC(C)(C)Cc2ccccc21.
What is the InChIKey of 1,3,3-trimethyl-4H-isoquinoline?
The InChIKey is HFNOAVXTUXLYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-9-11-7-5-4-6-10(11)8-12(2,3)13-9/h4-7H,8H2,1-3H3.
What are the key properties of 1,3,3-trimethyl-4H-isoquinoline?
1,3,3-trimethyl-4H-isoquinoline has a molecular weight of 173.26 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-4H-isoquinoline is sourced from PubChem (CID 594161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).