6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one

C13H18N2O2 — CID 82063129

IUPAC6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)C(C)Oc2ccc(CN)cc21
InChIInChI=1S/C13H18N2O2/c1-3-6-15-11-7-10(8-14)4-5-12(11)17-9(2)13(15)16/h4-5,7,9H,3,6,8,14H2,1-2H3
InChIKeyBQYVBQHARKIOTM-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.67
Rot. Bonds3

About 6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one

6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one (PubChem CID 82063129) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
PubChem CID82063129
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)C(C)Oc2ccc(CN)cc21
InChIInChI=1S/C13H18N2O2/c1-3-6-15-11-7-10(8-14)4-5-12(11)17-9(2)13(15)16/h4-5,7,9H,3,6,8,14H2,1-2H3
InChIKeyBQYVBQHARKIOTM-UHFFFAOYSA-N
XLogP1.67
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3-aminopropyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82339879
6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82338912
ethyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338897
methyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338889
6-(2-aminoethyl)-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
CID 115217063
6-(4-aminobutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one
CID 82339705
6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82019477
6-(1-amino-3-methylbutyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82028506
4-(aminomethyl)-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one
CID 115225913
ethyl 3-[7-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 82338707
4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one
CID 82063447
4-(2-aminoethyl)-6-tert-butyl-2-methyl-1,4-benzoxazin-3-one
CID 82142321

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one (CID 82063129) is 6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one is CCCN1C(=O)C(C)Oc2ccc(CN)cc21.
What is the InChIKey of 6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one?
The InChIKey is BQYVBQHARKIOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-6-15-11-7-10(8-14)4-5-12(11)17-9(2)13(15)16/h4-5,7,9H,3,6,8,14H2,1-2H3.
What are the key properties of 6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one?
6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one has a molecular weight of 234.30 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82063129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).