2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-amine

C17H17N3O — CID 135862913

IUPAC2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-amine
SMILESNc1cccc2c1CO/C(=N\[C@@H]1CCc3ccccc31)N2
InChIInChI=1S/C17H17N3O/c18-14-6-3-7-15-13(14)10-21-17(19-15)20-16-9-8-11-4-1-2-5-12(11)16/h1-7,16H,8-10,18H2,(H,19,20)/t16-/m1/s1
InChIKeyUKLXOKAMJGHJBC-MRXNPFEDSA-N
MW279.34 g/mol
LogP3.25
Rot. Bonds1

About 2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-amine

2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-amine (PubChem CID 135862913) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-amine.

Molecular Properties

Compound Name2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-amine
PubChem CID135862913
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-amine
SMILESNc1cccc2c1CO/C(=N\[C@@H]1CCc3ccccc31)N2
InChIInChI=1S/C17H17N3O/c18-14-6-3-7-15-13(14)10-21-17(19-15)20-16-9-8-11-4-1-2-5-12(11)16/h1-7,16H,8-10,18H2,(H,19,20)/t16-/m1/s1
InChIKeyUKLXOKAMJGHJBC-MRXNPFEDSA-N
XLogP3.25
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-amine?
The IUPAC name of 2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-amine (CID 135862913) is 2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-amine.
What is the SMILES notation for 2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-amine?
The canonical SMILES for 2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-amine is Nc1cccc2c1CO/C(=N\[C@@H]1CCc3ccccc31)N2.
What is the InChIKey of 2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-amine?
The InChIKey is UKLXOKAMJGHJBC-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17N3O/c18-14-6-3-7-15-13(14)10-21-17(19-15)20-16-9-8-11-4-1-2-5-12(11)16/h1-7,16H,8-10,18H2,(H,19,20)/t16-/m1/s1.
What are the key properties of 2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-amine?
2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-amine has a molecular weight of 279.34 g/mol, XLogP of 3.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-2,3-dihydro-1H-inden-1-yl]imino]-1,4-dihydro-3,1-benzoxazin-5-amine is sourced from PubChem (CID 135862913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).