6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one

C13H18N2O2 — CID 116931128

IUPAC6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one
SMILESCC(C)C(CN)Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H18N2O2/c1-8(2)10(7-14)5-9-3-4-11-12(6-9)17-13(16)15-11/h3-4,6,8,10H,5,7,14H2,1-2H3,(H,15,16)
InChIKeyJHLRNERSPSDSFY-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.89
Rot. Bonds4

About 6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one

6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one (PubChem CID 116931128) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one
PubChem CID116931128
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one
SMILESCC(C)C(CN)Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C13H18N2O2/c1-8(2)10(7-14)5-9-3-4-11-12(6-9)17-13(16)15-11/h3-4,6,8,10H,5,7,14H2,1-2H3,(H,15,16)
InChIKeyJHLRNERSPSDSFY-UHFFFAOYSA-N
XLogP1.89
TPSA72.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-amino-2-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 116924891
6-(aminomethyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 122164517
6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one
CID 82494013
6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one
CID 82492156
6-[2-[(3-amino-2-methylpropyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115198782
6-[2-(aminomethyl)-3-methylbutyl]-3-methyl-1,3-benzoxazol-2-one
CID 116931129
6-[2-(cyclopropylamino)propyl]-3H-1,3-benzoxazol-2-one
CID 82262597
2-methyl-N-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 110792023
2-amino-N'-methyl-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanehydrazide
CID 116849572
6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one
CID 96672161
6-[[2-aminopropyl(methyl)amino]methyl]-3H-1,3-benzoxazol-2-one
CID 115196705
6-[2-[2,3-diaminopropyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115120136

Frequently Asked Questions

What is the IUPAC name of 6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one (CID 116931128) is 6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one is CC(C)C(CN)Cc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is JHLRNERSPSDSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-8(2)10(7-14)5-9-3-4-11-12(6-9)17-13(16)15-11/h3-4,6,8,10H,5,7,14H2,1-2H3,(H,15,16).
What are the key properties of 6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one?
6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 234.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116931128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).