5-(1-amino-3-methylbutyl)-3-methyl-1,3-benzoxazol-2-one

C13H18N2O2 — CID 82496350

IUPAC5-(1-amino-3-methylbutyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCC(C)CC(N)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C13H18N2O2/c1-8(2)6-10(14)9-4-5-12-11(7-9)15(3)13(16)17-12/h4-5,7-8,10H,6,14H2,1-3H3
InChIKeyDTNINDMJWOLMTF-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.18
Rot. Bonds3

About 5-(1-amino-3-methylbutyl)-3-methyl-1,3-benzoxazol-2-one

5-(1-amino-3-methylbutyl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 82496350) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 5-(1-amino-3-methylbutyl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(1-amino-3-methylbutyl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID82496350
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name5-(1-amino-3-methylbutyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCC(C)CC(N)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C13H18N2O2/c1-8(2)6-10(14)9-4-5-12-11(7-9)15(3)13(16)17-12/h4-5,7-8,10H,6,14H2,1-3H3
InChIKeyDTNINDMJWOLMTF-UHFFFAOYSA-N
XLogP2.18
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116939680
5-[amino(bromo)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116947662
2-amino-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide
CID 116850801
5-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932683
5-(2-amino-1-phenylethyl)-3-methyl-1,3-benzoxazol-2-one
CID 82501887
2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid
CID 116964078
5-[2-hydroxy-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
CID 116859488
5-[1-aminopropan-2-yl(methyl)amino]-3-methyl-1,3-benzoxazol-2-one
CID 117039935
ethyl 2-(methylamino)-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetate
CID 116961355
3-methyl-5-(1-piperazin-1-ylethyl)-1,3-benzoxazol-2-one
CID 82500900
6-(1-aminononyl)-3-methyl-1,3-benzoxazol-2-one
CID 65447465
4-amino-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanenitrile
CID 116940059

Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-3-methylbutyl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-(1-amino-3-methylbutyl)-3-methyl-1,3-benzoxazol-2-one (CID 82496350) is 5-(1-amino-3-methylbutyl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(1-amino-3-methylbutyl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(1-amino-3-methylbutyl)-3-methyl-1,3-benzoxazol-2-one is CC(C)CC(N)c1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of 5-(1-amino-3-methylbutyl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is DTNINDMJWOLMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-8(2)6-10(14)9-4-5-12-11(7-9)15(3)13(16)17-12/h4-5,7-8,10H,6,14H2,1-3H3.
What are the key properties of 5-(1-amino-3-methylbutyl)-3-methyl-1,3-benzoxazol-2-one?
5-(1-amino-3-methylbutyl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 234.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-3-methylbutyl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 82496350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).