4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid

C13H16N2O3 — CID 115218629

IUPAC4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid
SMILESCc1nc2ccc(CNCCCC(=O)O)cc2o1
InChIInChI=1S/C13H16N2O3/c1-9-15-11-5-4-10(7-12(11)18-9)8-14-6-2-3-13(16)17/h4-5,7,14H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyKPLIAAZLQOSZIC-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.09
Rot. Bonds6

About 4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid

4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid (PubChem CID 115218629) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid
PubChem CID115218629
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid
SMILESCc1nc2ccc(CNCCCC(=O)O)cc2o1
InChIInChI=1S/C13H16N2O3/c1-9-15-11-5-4-10(7-12(11)18-9)8-14-6-2-3-13(16)17/h4-5,7,14H,2-3,6,8H2,1H3,(H,16,17)
InChIKeyKPLIAAZLQOSZIC-UHFFFAOYSA-N
XLogP2.09
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid
CID 98784268
4-(methylamino)-N-[(2-methyl-1,3-benzoxazol-6-yl)methyl]butanamide
CID 115155728
3-amino-4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid
CID 115241697
5-[(2-methyl-1,3-benzoxazol-6-yl)amino]-5-oxopentanoic acid
CID 115163815
4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115218475
N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]ethane-1,2-diamine
CID 115195341
4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid
CID 66475053
4-(2-methyl-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
CID 82495960
1-methyl-3-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]urea
CID 115169390
N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 110791037
4-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]butanoic acid
CID 115218677
2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]acetic acid
CID 82383516

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid (CID 115218629) is 4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid is Cc1nc2ccc(CNCCCC(=O)O)cc2o1.
What is the InChIKey of 4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid?
The InChIKey is KPLIAAZLQOSZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9-15-11-5-4-10(7-12(11)18-9)8-14-6-2-3-13(16)17/h4-5,7,14H,2-3,6,8H2,1H3,(H,16,17).
What are the key properties of 4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid?
4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-benzoxazol-6-yl)methylamino]butanoic acid is sourced from PubChem (CID 115218629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).