3-methyl-2,4,4a,10b-tetrahydro-1H-benzo[f]isoquinoline

C14H17N — CID 12851047

IUPAC3-methyl-2,4,4a,10b-tetrahydro-1H-benzo[f]isoquinoline
SMILESCN1CCC2c3ccccc3C=CC2C1
InChIInChI=1S/C14H17N/c1-15-9-8-14-12(10-15)7-6-11-4-2-3-5-13(11)14/h2-7,12,14H,8-10H2,1H3
InChIKeyWUHDLDHAHBUDHQ-UHFFFAOYSA-N
MW199.30 g/mol
LogP2.75
Rot. Bonds

About 3-methyl-2,4,4a,10b-tetrahydro-1H-benzo[f]isoquinoline

3-methyl-2,4,4a,10b-tetrahydro-1H-benzo[f]isoquinoline (PubChem CID 12851047) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is 3-methyl-2,4,4a,10b-tetrahydro-1H-benzo[f]isoquinoline.

Molecular Properties

Compound Name3-methyl-2,4,4a,10b-tetrahydro-1H-benzo[f]isoquinoline
PubChem CID12851047
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name3-methyl-2,4,4a,10b-tetrahydro-1H-benzo[f]isoquinoline
SMILESCN1CCC2c3ccccc3C=CC2C1
InChIInChI=1S/C14H17N/c1-15-9-8-14-12(10-15)7-6-11-4-2-3-5-13(11)14/h2-7,12,14H,8-10H2,1H3
InChIKeyWUHDLDHAHBUDHQ-UHFFFAOYSA-N
XLogP2.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,4,4a,10b-tetrahydro-1H-benzo[f]isoquinoline?
The IUPAC name of 3-methyl-2,4,4a,10b-tetrahydro-1H-benzo[f]isoquinoline (CID 12851047) is 3-methyl-2,4,4a,10b-tetrahydro-1H-benzo[f]isoquinoline.
What is the SMILES notation for 3-methyl-2,4,4a,10b-tetrahydro-1H-benzo[f]isoquinoline?
The canonical SMILES for 3-methyl-2,4,4a,10b-tetrahydro-1H-benzo[f]isoquinoline is CN1CCC2c3ccccc3C=CC2C1.
What is the InChIKey of 3-methyl-2,4,4a,10b-tetrahydro-1H-benzo[f]isoquinoline?
The InChIKey is WUHDLDHAHBUDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N/c1-15-9-8-14-12(10-15)7-6-11-4-2-3-5-13(11)14/h2-7,12,14H,8-10H2,1H3.
What are the key properties of 3-methyl-2,4,4a,10b-tetrahydro-1H-benzo[f]isoquinoline?
3-methyl-2,4,4a,10b-tetrahydro-1H-benzo[f]isoquinoline has a molecular weight of 199.30 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,4,4a,10b-tetrahydro-1H-benzo[f]isoquinoline is sourced from PubChem (CID 12851047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).