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

C17H26N2O2 — CID 82028506

IUPAC6-(1-amino-3-methylbutyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)C(C)Oc2ccc(C(N)CC(C)C)cc21
InChIInChI=1S/C17H26N2O2/c1-5-8-19-15-10-13(14(18)9-11(2)3)6-7-16(15)21-12(4)17(19)20/h6-7,10-12,14H,5,8-9,18H2,1-4H3
InChIKeyUJCNQPGCRJVFFN-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.26
Rot. Bonds5

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

6-(1-amino-3-methylbutyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one (PubChem CID 82028506) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 6-(1-amino-3-methylbutyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-amino-3-methylbutyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
PubChem CID82028506
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name6-(1-amino-3-methylbutyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)C(C)Oc2ccc(C(N)CC(C)C)cc21
InChIInChI=1S/C17H26N2O2/c1-5-8-19-15-10-13(14(18)9-11(2)3)6-7-16(15)21-12(4)17(19)20/h6-7,10-12,14H,5,8-9,18H2,1-4H3
InChIKeyUJCNQPGCRJVFFN-UHFFFAOYSA-N
XLogP3.26
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(1-amino-3-methylbutyl)-4-ethyl-2-methyl-1,4-benzoxazin-3-one
CID 82028534
6-(1-amino-3-methylbutyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82028572
6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82063129
6-[amino(cyclopropyl)methyl]-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one
CID 82028550
2-[6-(1-aminopropyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 82025884
6-(1-amino-2,2-dimethylpropyl)-4-(2-hydroxyethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82028570
6-(3-aminopropyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82339879
6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82019477
6-hydroxy-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one
CID 82063456
6-(2-amino-1-hydroxypropyl)-2-methyl-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339958
4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one
CID 82063447
6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82338912

Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-3-methylbutyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-amino-3-methylbutyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one (CID 82028506) is 6-(1-amino-3-methylbutyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-amino-3-methylbutyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-amino-3-methylbutyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one is CCCN1C(=O)C(C)Oc2ccc(C(N)CC(C)C)cc21.
What is the InChIKey of 6-(1-amino-3-methylbutyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one?
The InChIKey is UJCNQPGCRJVFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-5-8-19-15-10-13(14(18)9-11(2)3)6-7-16(15)21-12(4)17(19)20/h6-7,10-12,14H,5,8-9,18H2,1-4H3.
What are the key properties of 6-(1-amino-3-methylbutyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one?
6-(1-amino-3-methylbutyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one has a molecular weight of 290.41 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-3-methylbutyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82028506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).