2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]acetic acid

C13H16N2O3 — CID 82383516

IUPAC2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]acetic acid
SMILESCc1nc2ccc(CCN(C)CC(=O)O)cc2o1
InChIInChI=1S/C13H16N2O3/c1-9-14-11-4-3-10(7-12(11)18-9)5-6-15(2)8-13(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyWXNURIFJZXMBNW-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.70
Rot. Bonds5

About 2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]acetic acid

2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]acetic acid (PubChem CID 82383516) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]acetic acid
PubChem CID82383516
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]acetic acid
SMILESCc1nc2ccc(CCN(C)CC(=O)O)cc2o1
InChIInChI=1S/C13H16N2O3/c1-9-14-11-4-3-10(7-12(11)18-9)5-6-15(2)8-13(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyWXNURIFJZXMBNW-UHFFFAOYSA-N
XLogP1.70
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]propan-2-one
CID 115235191
2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]propanoic acid
CID 117042047
3-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid
CID 112519384
6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid
CID 98784268
[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]methanol
CID 115229195
1-[[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]methyl]cyclopropan-1-amine
CID 115257069
N-methyl-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]acetamide
CID 115191188
N-ethyl-N-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)ethanamine
CID 115259635
4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butan-1-ol
CID 115217706
N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 110791037
N-methyl-N-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]acetamide
CID 115191348
1-methyl-3-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]urea
CID 115169390

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]acetic acid (CID 82383516) is 2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]acetic acid is Cc1nc2ccc(CCN(C)CC(=O)O)cc2o1.
What is the InChIKey of 2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]acetic acid?
The InChIKey is WXNURIFJZXMBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9-14-11-4-3-10(7-12(11)18-9)5-6-15(2)8-13(16)17/h3-4,7H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]acetic acid?
2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]acetic acid has a molecular weight of 248.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]acetic acid is sourced from PubChem (CID 82383516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).