6-[amino(2,3-dihydro-1H-inden-1-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-amine;dihydrochloride

C19H23Cl2N3O — CID 22622974

IUPAC6-[amino(2,3-dihydro-1H-inden-1-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-amine;dihydrochloride
SMILESCC1=C(N)Nc2cc(C(N)C3CCc4ccccc43)ccc2O1.Cl.Cl
InChIInChI=1S/C19H21N3O.2ClH/c1-11-19(21)22-16-10-13(7-9-17(16)23-11)18(20)15-8-6-12-4-2-3-5-14(12)15;;/h2-5,7,9-10,15,18,22H,6,8,20-21H2,1H3;2*1H
InChIKeyPYGBYVIANPRXRI-UHFFFAOYSA-N
MW380.32 g/mol
LogP4.21
Rot. Bonds2

About 6-[amino(2,3-dihydro-1H-inden-1-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-amine;dihydrochloride

6-[amino(2,3-dihydro-1H-inden-1-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-amine;dihydrochloride (PubChem CID 22622974) has the molecular formula C19H23Cl2N3O and a molecular weight of 380.32 g/mol. Its IUPAC name is 6-[amino(2,3-dihydro-1H-inden-1-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-amine;dihydrochloride.

Molecular Properties

Compound Name6-[amino(2,3-dihydro-1H-inden-1-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-amine;dihydrochloride
PubChem CID22622974
Molecular FormulaC19H23Cl2N3O
Molecular Weight380.32 g/mol
Exact Mass379.12
IUPAC Name6-[amino(2,3-dihydro-1H-inden-1-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-amine;dihydrochloride
SMILESCC1=C(N)Nc2cc(C(N)C3CCc4ccccc43)ccc2O1.Cl.Cl
InChIInChI=1S/C19H21N3O.2ClH/c1-11-19(21)22-16-10-13(7-9-17(16)23-11)18(20)15-8-6-12-4-2-3-5-14(12)15;;/h2-5,7,9-10,15,18,22H,6,8,20-21H2,1H3;2*1H
InChIKeyPYGBYVIANPRXRI-UHFFFAOYSA-N
XLogP4.21
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[amino(2,3-dihydro-1H-inden-1-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-amine;dihydrochloride?
The IUPAC name of 6-[amino(2,3-dihydro-1H-inden-1-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-amine;dihydrochloride (CID 22622974) is 6-[amino(2,3-dihydro-1H-inden-1-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-amine;dihydrochloride.
What is the SMILES notation for 6-[amino(2,3-dihydro-1H-inden-1-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-amine;dihydrochloride?
The canonical SMILES for 6-[amino(2,3-dihydro-1H-inden-1-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-amine;dihydrochloride is CC1=C(N)Nc2cc(C(N)C3CCc4ccccc43)ccc2O1.Cl.Cl.
What is the InChIKey of 6-[amino(2,3-dihydro-1H-inden-1-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-amine;dihydrochloride?
The InChIKey is PYGBYVIANPRXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O.2ClH/c1-11-19(21)22-16-10-13(7-9-17(16)23-11)18(20)15-8-6-12-4-2-3-5-14(12)15;;/h2-5,7,9-10,15,18,22H,6,8,20-21H2,1H3;2*1H.
What are the key properties of 6-[amino(2,3-dihydro-1H-inden-1-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-amine;dihydrochloride?
6-[amino(2,3-dihydro-1H-inden-1-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-amine;dihydrochloride has a molecular weight of 380.32 g/mol, XLogP of 4.21, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino(2,3-dihydro-1H-inden-1-yl)methyl]-2-methyl-4H-1,4-benzoxazin-3-amine;dihydrochloride is sourced from PubChem (CID 22622974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).