6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one

C14H20N2O3 — CID 107703729

IUPAC6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(CCCCCCO)C(=O)CO2
InChIInChI=1S/C14H20N2O3/c15-11-5-6-13-12(9-11)16(14(18)10-19-13)7-3-1-2-4-8-17/h5-6,9,17H,1-4,7-8,10,15H2
InChIKeyKQIJBEPZSUCKCS-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.55
Rot. Bonds6

About 6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one

6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one (PubChem CID 107703729) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one
PubChem CID107703729
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(CCCCCCO)C(=O)CO2
InChIInChI=1S/C14H20N2O3/c15-11-5-6-13-12(9-11)16(14(18)10-19-13)7-3-1-2-4-8-17/h5-6,9,17H,1-4,7-8,10,15H2
InChIKeyKQIJBEPZSUCKCS-UHFFFAOYSA-N
XLogP1.55
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-4-heptyl-1,4-benzoxazin-3-one
CID 43479486
6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one
CID 115217799
5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile
CID 54965942
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 115241032
6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one
CID 115135141
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
6-amino-4-(hydrazinylmethyl)-1,4-benzoxazin-3-one
CID 115260484
4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338226
6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one
CID 60922931
6-amino-4-(2-hydroxyacetyl)-1,4-benzoxazin-3-one
CID 115139606
4-hexyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063394

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one (CID 107703729) is 6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one is Nc1ccc2c(c1)N(CCCCCCO)C(=O)CO2.
What is the InChIKey of 6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one?
The InChIKey is KQIJBEPZSUCKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c15-11-5-6-13-12(9-11)16(14(18)10-19-13)7-3-1-2-4-8-17/h5-6,9,17H,1-4,7-8,10,15H2.
What are the key properties of 6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one?
6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one has a molecular weight of 264.32 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 107703729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).