3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2H-1,4-benzoxazin-6-amine

C18H19N3O — CID 82368103

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2H-1,4-benzoxazin-6-amine
SMILESCC1Oc2ccc(N)cc2N=C1N1CCc2ccccc2C1
InChIInChI=1S/C18H19N3O/c1-12-18(20-16-10-15(19)6-7-17(16)22-12)21-9-8-13-4-2-3-5-14(13)11-21/h2-7,10,12H,8-9,11,19H2,1H3
InChIKeyHPGKOZNMKWLJPI-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.14
Rot. Bonds

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2H-1,4-benzoxazin-6-amine

3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2H-1,4-benzoxazin-6-amine (PubChem CID 82368103) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2H-1,4-benzoxazin-6-amine.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2H-1,4-benzoxazin-6-amine
PubChem CID82368103
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2H-1,4-benzoxazin-6-amine
SMILESCC1Oc2ccc(N)cc2N=C1N1CCc2ccccc2C1
InChIInChI=1S/C18H19N3O/c1-12-18(20-16-10-15(19)6-7-17(16)22-12)21-9-8-13-4-2-3-5-14(13)11-21/h2-7,10,12H,8-9,11,19H2,1H3
InChIKeyHPGKOZNMKWLJPI-UHFFFAOYSA-N
XLogP3.14
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2H-1,4-benzoxazin-6-amine?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2H-1,4-benzoxazin-6-amine (CID 82368103) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2H-1,4-benzoxazin-6-amine.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2H-1,4-benzoxazin-6-amine?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2H-1,4-benzoxazin-6-amine is CC1Oc2ccc(N)cc2N=C1N1CCc2ccccc2C1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2H-1,4-benzoxazin-6-amine?
The InChIKey is HPGKOZNMKWLJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-12-18(20-16-10-15(19)6-7-17(16)22-12)21-9-8-13-4-2-3-5-14(13)11-21/h2-7,10,12H,8-9,11,19H2,1H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2H-1,4-benzoxazin-6-amine?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2H-1,4-benzoxazin-6-amine has a molecular weight of 293.37 g/mol, XLogP of 3.14, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2H-1,4-benzoxazin-6-amine is sourced from PubChem (CID 82368103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).