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

C14H21N3O2 — CID 115254801

IUPAC6-[2-(methylaminomethyl)butylamino]-4H-1,4-benzoxazin-3-one
SMILESCCC(CNC)CNc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H21N3O2/c1-3-10(7-15-2)8-16-11-4-5-13-12(6-11)17-14(18)9-19-13/h4-6,10,15-16H,3,7-9H2,1-2H3,(H,17,18)
InChIKeyDNDXMPQVYSOUAF-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.67
Rot. Bonds6

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

6-[2-(methylaminomethyl)butylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 115254801) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 6-[2-(methylaminomethyl)butylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(methylaminomethyl)butylamino]-4H-1,4-benzoxazin-3-one
PubChem CID115254801
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name6-[2-(methylaminomethyl)butylamino]-4H-1,4-benzoxazin-3-one
SMILESCCC(CNC)CNc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C14H21N3O2/c1-3-10(7-15-2)8-16-11-4-5-13-12(6-11)17-14(18)9-19-13/h4-6,10,15-16H,3,7-9H2,1-2H3,(H,17,18)
InChIKeyDNDXMPQVYSOUAF-UHFFFAOYSA-N
XLogP1.67
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]butanenitrile
CID 115253534
6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one
CID 115121906
6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one
CID 103930958
3-hydroxy-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]butanoic acid
CID 115122875
6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62390858
6-[(4-amino-3,3-dimethylbutyl)amino]-4H-1,4-benzoxazin-3-one
CID 115204716
6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 115207268
6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one
CID 115201016
6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651607
6-[(2-methylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651570
6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60789039
6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43129967

Frequently Asked Questions

What is the IUPAC name of 6-[2-(methylaminomethyl)butylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(methylaminomethyl)butylamino]-4H-1,4-benzoxazin-3-one (CID 115254801) is 6-[2-(methylaminomethyl)butylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(methylaminomethyl)butylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(methylaminomethyl)butylamino]-4H-1,4-benzoxazin-3-one is CCC(CNC)CNc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[2-(methylaminomethyl)butylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is DNDXMPQVYSOUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-3-10(7-15-2)8-16-11-4-5-13-12(6-11)17-14(18)9-19-13/h4-6,10,15-16H,3,7-9H2,1-2H3,(H,17,18).
What are the key properties of 6-[2-(methylaminomethyl)butylamino]-4H-1,4-benzoxazin-3-one?
6-[2-(methylaminomethyl)butylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 263.34 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(methylaminomethyl)butylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 115254801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).