6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one

C12H16N2O2 — CID 62300066

IUPAC6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(C)N)ccc21
InChIInChI=1S/C12H16N2O2/c1-3-6-14-10-5-4-9(8(2)13)7-11(10)16-12(14)15/h4-5,7-8H,3,6,13H2,1-2H3
InChIKeyPZKMGBKNDNZCOW-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.02
Rot. Bonds3

About 6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one

6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one (PubChem CID 62300066) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one
PubChem CID62300066
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc(C(C)N)ccc21
InChIInChI=1S/C12H16N2O2/c1-3-6-14-10-5-4-9(8(2)13)7-11(10)16-12(14)15/h4-5,7-8H,3,6,13H2,1-2H3
InChIKeyPZKMGBKNDNZCOW-UHFFFAOYSA-N
XLogP2.02
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one
CID 82758221
6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62300248
6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one
CID 63444227
6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one
CID 62298658
6-(4-amino-1-hydroxybutyl)-3-propyl-1,3-benzoxazol-2-one
CID 82341307
6-[2-methyl-1-(propylamino)propyl]-3-propyl-1,3-benzoxazol-2-one
CID 62300946
6-(1-bromo-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one
CID 104521568
6-(1-hydroxy-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one
CID 104521176
methyl 4-amino-4-(2-oxo-3-propyl-1,3-benzoxazol-6-yl)butanoate
CID 62298655
6-[amino-(5-methyloxolan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 81331275
6-[3,3-dimethyl-1-(methylamino)butyl]-3-propyl-1,3-benzoxazol-2-one
CID 62299894
3-propyl-6-sulfanyl-1,3-benzoxazol-2-one
CID 62299003

Frequently Asked Questions

What is the IUPAC name of 6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one (CID 62300066) is 6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one is CCCn1c(=O)oc2cc(C(C)N)ccc21.
What is the InChIKey of 6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one?
The InChIKey is PZKMGBKNDNZCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-3-6-14-10-5-4-9(8(2)13)7-11(10)16-12(14)15/h4-5,7-8H,3,6,13H2,1-2H3.
What are the key properties of 6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one?
6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one has a molecular weight of 220.27 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62300066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).