6-[2-(butylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one

C15H22N2O2 — CID 82262137

IUPAC6-[2-(butylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCCCCNCCc1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C15H22N2O2/c1-3-4-8-16-9-7-12-5-6-14-13(10-12)17-15(18)11(2)19-14/h5-6,10-11,16H,3-4,7-9H2,1-2H3,(H,17,18)
InChIKeyPSRBONZVQCSJKY-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.34
Rot. Bonds6

About 6-[2-(butylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one

6-[2-(butylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 82262137) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 6-[2-(butylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(butylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID82262137
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name6-[2-(butylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCCCCNCCc1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C15H22N2O2/c1-3-4-8-16-9-7-12-5-6-14-13(10-12)17-15(18)11(2)19-14/h5-6,10-11,16H,3-4,7-9H2,1-2H3,(H,17,18)
InChIKeyPSRBONZVQCSJKY-UHFFFAOYSA-N
XLogP2.34
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

N-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 110790024
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylcarbamothioic S-acid
CID 115170299
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethylurea
CID 115168535
6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82255541
6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623121
N-methyl-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 66716761
6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82475931
6-[2-[hydrazinylmethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115261310
2-methyl-7-[3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 116994885
N-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 110795843
6-[[[3-[(benzylamino)methyl]phenyl]methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 22597518
3-methyl-N-[2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]benzamide
CID 110790041

Frequently Asked Questions

What is the IUPAC name of 6-[2-(butylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(butylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 82262137) is 6-[2-(butylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(butylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(butylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one is CCCCNCCc1ccc2c(c1)NC(=O)C(C)O2.
What is the InChIKey of 6-[2-(butylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is PSRBONZVQCSJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-4-8-16-9-7-12-5-6-14-13(10-12)17-15(18)11(2)19-14/h5-6,10-11,16H,3-4,7-9H2,1-2H3,(H,17,18).
What are the key properties of 6-[2-(butylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[2-(butylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 262.35 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(butylamino)ethyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82262137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).