2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-amine;2-methylbenzene-1,3-diol

C18H22N2O3 — CID 67536912

IUPAC2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-amine;2-methylbenzene-1,3-diol
SMILESCc1c(O)cccc1O.Nc1ccc2c(c1)OCC1CCCN21
InChIInChI=1S/C11H14N2O.C7H8O2/c12-8-3-4-10-11(6-8)14-7-9-2-1-5-13(9)10;1-5-6(8)3-2-4-7(5)9/h3-4,6,9H,1-2,5,7,12H2;2-4,8-9H,1H3
InChIKeyGWCGKHACDPHZSN-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.04
Rot. Bonds

About 2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-amine;2-methylbenzene-1,3-diol

2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-amine;2-methylbenzene-1,3-diol (PubChem CID 67536912) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-amine;2-methylbenzene-1,3-diol.

Molecular Properties

Compound Name2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-amine;2-methylbenzene-1,3-diol
PubChem CID67536912
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-amine;2-methylbenzene-1,3-diol
SMILESCc1c(O)cccc1O.Nc1ccc2c(c1)OCC1CCCN21
InChIInChI=1S/C11H14N2O.C7H8O2/c12-8-3-4-10-11(6-8)14-7-9-2-1-5-13(9)10;1-5-6(8)3-2-4-7(5)9/h3-4,6,9H,1-2,5,7,12H2;2-4,8-9H,1H3
InChIKeyGWCGKHACDPHZSN-UHFFFAOYSA-N
XLogP3.04
TPSA78.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-amine;2-methylbenzene-1,3-diol?
The IUPAC name of 2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-amine;2-methylbenzene-1,3-diol (CID 67536912) is 2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-amine;2-methylbenzene-1,3-diol.
What is the SMILES notation for 2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-amine;2-methylbenzene-1,3-diol?
The canonical SMILES for 2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-amine;2-methylbenzene-1,3-diol is Cc1c(O)cccc1O.Nc1ccc2c(c1)OCC1CCCN21.
What is the InChIKey of 2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-amine;2-methylbenzene-1,3-diol?
The InChIKey is GWCGKHACDPHZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O.C7H8O2/c12-8-3-4-10-11(6-8)14-7-9-2-1-5-13(9)10;1-5-6(8)3-2-4-7(5)9/h3-4,6,9H,1-2,5,7,12H2;2-4,8-9H,1H3.
What are the key properties of 2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-amine;2-methylbenzene-1,3-diol?
2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-amine;2-methylbenzene-1,3-diol has a molecular weight of 314.39 g/mol, XLogP of 3.04, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-amine;2-methylbenzene-1,3-diol is sourced from PubChem (CID 67536912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).