5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol

C13H20N2O2 — CID 118888976

IUPAC5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol
SMILESNc1ccc2c(c1)OCCN2CCCCCO
InChIInChI=1S/C13H20N2O2/c14-11-4-5-12-13(10-11)17-9-7-15(12)6-2-1-3-8-16/h4-5,10,16H,1-3,6-9,14H2
InChIKeyGOZQAZTTZIWNMS-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.63
Rot. Bonds5

About 5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol

5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol (PubChem CID 118888976) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol.

Molecular Properties

Compound Name5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol
PubChem CID118888976
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol
SMILESNc1ccc2c(c1)OCCN2CCCCCO
InChIInChI=1S/C13H20N2O2/c14-11-4-5-12-13(10-11)17-9-7-15(12)6-2-1-3-8-16/h4-5,10,16H,1-3,6-9,14H2
InChIKeyGOZQAZTTZIWNMS-UHFFFAOYSA-N
XLogP1.63
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol?
The IUPAC name of 5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol (CID 118888976) is 5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol.
What is the SMILES notation for 5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol?
The canonical SMILES for 5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol is Nc1ccc2c(c1)OCCN2CCCCCO.
What is the InChIKey of 5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol?
The InChIKey is GOZQAZTTZIWNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c14-11-4-5-12-13(10-11)17-9-7-15(12)6-2-1-3-8-16/h4-5,10,16H,1-3,6-9,14H2.
What are the key properties of 5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol?
5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol has a molecular weight of 236.31 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-ol is sourced from PubChem (CID 118888976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).