6-[3-(tert-butylamino)propyl]-4H-1,4-benzoxazin-3-one

C15H22N2O2 — CID 96678081

IUPAC6-[3-(tert-butylamino)propyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)NCCCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H22N2O2/c1-15(2,3)16-8-4-5-11-6-7-13-12(9-11)17-14(18)10-19-13/h6-7,9,16H,4-5,8,10H2,1-3H3,(H,17,18)
InChIKeyDDUWMPFYGFAUJB-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.34
Rot. Bonds4

About 6-[3-(tert-butylamino)propyl]-4H-1,4-benzoxazin-3-one

6-[3-(tert-butylamino)propyl]-4H-1,4-benzoxazin-3-one (PubChem CID 96678081) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 6-[3-(tert-butylamino)propyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-(tert-butylamino)propyl]-4H-1,4-benzoxazin-3-one
PubChem CID96678081
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name6-[3-(tert-butylamino)propyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)NCCCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C15H22N2O2/c1-15(2,3)16-8-4-5-11-6-7-13-12(9-11)17-14(18)10-19-13/h6-7,9,16H,4-5,8,10H2,1-3H3,(H,17,18)
InChIKeyDDUWMPFYGFAUJB-UHFFFAOYSA-N
XLogP2.34
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanenitrile
CID 115129595
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075822
6-(4-amino-2,2-dimethylbutyl)-4H-1,4-benzoxazin-3-one
CID 116925145
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075592
N-(4-tert-butylphenyl)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 110390284
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetohydrazide
CID 19002730
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
6-[(4-methylanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075325
6-[(3,5-dichloroanilino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075278

Frequently Asked Questions

What is the IUPAC name of 6-[3-(tert-butylamino)propyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-(tert-butylamino)propyl]-4H-1,4-benzoxazin-3-one (CID 96678081) is 6-[3-(tert-butylamino)propyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-(tert-butylamino)propyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-(tert-butylamino)propyl]-4H-1,4-benzoxazin-3-one is CC(C)(C)NCCCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[3-(tert-butylamino)propyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is DDUWMPFYGFAUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2,3)16-8-4-5-11-6-7-13-12(9-11)17-14(18)10-19-13/h6-7,9,16H,4-5,8,10H2,1-3H3,(H,17,18).
What are the key properties of 6-[3-(tert-butylamino)propyl]-4H-1,4-benzoxazin-3-one?
6-[3-(tert-butylamino)propyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 262.35 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(tert-butylamino)propyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 96678081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).