6-[3-aminobutyl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one

C13H19N3O2 — CID 115199203

IUPAC6-[3-aminobutyl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one
SMILESCC(N)CCN(C)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C13H19N3O2/c1-9(14)6-7-15(2)10-4-5-11-12(8-10)18-13(17)16(11)3/h4-5,8-9H,6-7,14H2,1-3H3
InChIKeyIAXPMJXZIMLVTO-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.30
Rot. Bonds4

About 6-[3-aminobutyl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one

6-[3-aminobutyl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 115199203) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-[3-aminobutyl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[3-aminobutyl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one
PubChem CID115199203
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name6-[3-aminobutyl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one
SMILESCC(N)CCN(C)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C13H19N3O2/c1-9(14)6-7-15(2)10-4-5-11-12(8-10)18-13(17)16(11)3/h4-5,8-9H,6-7,14H2,1-3H3
InChIKeyIAXPMJXZIMLVTO-UHFFFAOYSA-N
XLogP1.30
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[methoxymethyl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 115258422
3-hydroxy-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)propanamide
CID 115138921
4-amino-N-methyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanamide
CID 115155233
methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamic acid
CID 115170784
5-[(2-amino-3-hydroxypropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115120469
methyl-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)carbamothioic S-acid
CID 115169878
5-[1-aminopropan-2-yl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 117039935
2-methyl-3-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanoic acid
CID 115219367
5-[(3-amino-2,2-dimethylpropyl)-methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115199956
5-(dimethylamino)-3-methyl-1,3-benzoxazol-2-one
CID 117043635
6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62300717
1-N-methyl-1-N-naphthalen-2-ylbutane-1,3-diamine
CID 115199230

Frequently Asked Questions

What is the IUPAC name of 6-[3-aminobutyl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[3-aminobutyl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one (CID 115199203) is 6-[3-aminobutyl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[3-aminobutyl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[3-aminobutyl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one is CC(N)CCN(C)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 6-[3-aminobutyl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is IAXPMJXZIMLVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9(14)6-7-15(2)10-4-5-11-12(8-10)18-13(17)16(11)3/h4-5,8-9H,6-7,14H2,1-3H3.
What are the key properties of 6-[3-aminobutyl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one?
6-[3-aminobutyl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 249.31 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-aminobutyl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 115199203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).