6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one

C12H17N3O2 — CID 115201016

IUPAC6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one
SMILESNCCCCNc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H17N3O2/c13-5-1-2-6-14-9-3-4-11-10(7-9)15-12(16)8-17-11/h3-4,7,14H,1-2,5-6,8,13H2,(H,15,16)
InChIKeyMKYTWHJTUSTEDU-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.17
Rot. Bonds5

About 6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one

6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one (PubChem CID 115201016) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one
PubChem CID115201016
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one
SMILESNCCCCNc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H17N3O2/c13-5-1-2-6-14-9-3-4-11-10(7-9)15-12(16)8-17-11/h3-4,7,14H,1-2,5-6,8,13H2,(H,15,16)
InChIKeyMKYTWHJTUSTEDU-UHFFFAOYSA-N
XLogP1.17
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(4-amino-3,3-dimethylbutyl)amino]-4H-1,4-benzoxazin-3-one
CID 115204716
6-[(4-chloro-2-fluorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 114841432
6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 115207268
N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43605776
6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60789039
6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one
CID 115121906
3-hydroxy-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]butanoic acid
CID 115122875
6-[(3-fluoro-2-hydroxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 115950997
6-(oxan-4-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 62387189
6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62390858
6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-4H-1,4-benzoxazin-3-one
CID 43767737
6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one
CID 82339476

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one (CID 115201016) is 6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one is NCCCCNc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one?
The InChIKey is MKYTWHJTUSTEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c13-5-1-2-6-14-9-3-4-11-10(7-9)15-12(16)8-17-11/h3-4,7,14H,1-2,5-6,8,13H2,(H,15,16).
What are the key properties of 6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one?
6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one has a molecular weight of 235.29 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 115201016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).