6-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one

C14H21N3O2 — CID 115197922

IUPAC6-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one
SMILESCNCCCN1C(=O)COc2ccc(CNC)cc21
InChIInChI=1S/C14H21N3O2/c1-15-6-3-7-17-12-8-11(9-16-2)4-5-13(12)19-10-14(17)18/h4-5,8,15-16H,3,6-7,9-10H2,1-2H3
InChIKeyIEPFBCSHJLBZEP-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.74
Rot. Bonds6

About 6-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one

6-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one (PubChem CID 115197922) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 6-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one
PubChem CID115197922
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name6-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one
SMILESCNCCCN1C(=O)COc2ccc(CNC)cc21
InChIInChI=1S/C14H21N3O2/c1-15-6-3-7-17-12-8-11(9-16-2)4-5-13(12)19-10-14(17)18/h4-5,8,15-16H,3,6-7,9-10H2,1-2H3
InChIKeyIEPFBCSHJLBZEP-UHFFFAOYSA-N
XLogP0.74
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-hydroxypropyl)-6-(methylaminomethyl)-1,4-benzoxazin-3-one
CID 115216942
4,6-bis(methylaminomethyl)-1,4-benzoxazin-3-one
CID 115227034
4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115195526
6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 61388107
4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338226
1-[4-(methylamino)butyl]-5-(methylaminomethyl)-3H-indol-2-one
CID 115202033
6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one
CID 115205853
4-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylamino]butanenitrile
CID 115231717
4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one
CID 115195443
6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one
CID 115217799
6-(cyclopropylmethyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
CID 58483740
4-methyl-6-[[methyl(methylaminomethyl)amino]methyl]-1,4-benzoxazin-3-one
CID 115227035

Frequently Asked Questions

What is the IUPAC name of 6-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one (CID 115197922) is 6-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one is CNCCCN1C(=O)COc2ccc(CNC)cc21.
What is the InChIKey of 6-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one?
The InChIKey is IEPFBCSHJLBZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-15-6-3-7-17-12-8-11(9-16-2)4-5-13(12)19-10-14(17)18/h4-5,8,15-16H,3,6-7,9-10H2,1-2H3.
What are the key properties of 6-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one?
6-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one has a molecular weight of 263.34 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylaminomethyl)-4-[3-(methylamino)propyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 115197922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).