4-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]butanoic acid

C14H18N2O3 — CID 115218677

IUPAC4-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]butanoic acid
SMILESCc1nc2cc(CN(C)CCCC(=O)O)ccc2o1
InChIInChI=1S/C14H18N2O3/c1-10-15-12-8-11(5-6-13(12)19-10)9-16(2)7-3-4-14(17)18/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,18)
InChIKeyDXKKFANHATWJRY-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.43
Rot. Bonds6

About 4-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]butanoic acid

4-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]butanoic acid (PubChem CID 115218677) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]butanoic acid
PubChem CID115218677
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]butanoic acid
SMILESCc1nc2cc(CN(C)CCCC(=O)O)ccc2o1
InChIInChI=1S/C14H18N2O3/c1-10-15-12-8-11(5-6-13(12)19-10)9-16(2)7-3-4-14(17)18/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,18)
InChIKeyDXKKFANHATWJRY-UHFFFAOYSA-N
XLogP2.43
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid
CID 112519384
methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]carbamic acid
CID 115171032
2-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]acetamide
CID 115260031
4-hydroxy-N-methyl-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butanamide
CID 115163065
4-[methyl-[(2-methyl-1,3-benzoxazol-6-yl)methyl]amino]butan-1-ol
CID 115217706
methyl 2-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]-2-oxoacetate
CID 115142497
N-methyl-3-(methylamino)-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propanamide
CID 115153302
6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid
CID 98784268
4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115218475
N-methyl-N-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]acetamide
CID 115191348
2-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid
CID 117042052
N',2,2-trimethyl-N'-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,3-diamine
CID 115200125

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]butanoic acid (CID 115218677) is 4-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]butanoic acid is Cc1nc2cc(CN(C)CCCC(=O)O)ccc2o1.
What is the InChIKey of 4-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]butanoic acid?
The InChIKey is DXKKFANHATWJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10-15-12-8-11(5-6-13(12)19-10)9-16(2)7-3-4-14(17)18/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,18).
What are the key properties of 4-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]butanoic acid?
4-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]butanoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]butanoic acid is sourced from PubChem (CID 115218677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).