3-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid

C14H18N2O3 — CID 112519384

IUPAC3-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid
SMILESCc1nc2cc(CCN(C)CCC(=O)O)ccc2o1
InChIInChI=1S/C14H18N2O3/c1-10-15-12-9-11(3-4-13(12)19-10)5-7-16(2)8-6-14(17)18/h3-4,9H,5-8H2,1-2H3,(H,17,18)
InChIKeyBGHCZTJSZHKUAS-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.09
Rot. Bonds6

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

3-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid (PubChem CID 112519384) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid
PubChem CID112519384
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid
SMILESCc1nc2cc(CCN(C)CCC(=O)O)ccc2o1
InChIInChI=1S/C14H18N2O3/c1-10-15-12-9-11(3-4-13(12)19-10)5-7-16(2)8-6-14(17)18/h3-4,9H,5-8H2,1-2H3,(H,17,18)
InChIKeyBGHCZTJSZHKUAS-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(hydrazinylmethyl)-N-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)ethanamine
CID 115261332
4-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]butanoic acid
CID 115218677
N-ethyl-N-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)ethanamine
CID 115259635
N-methyl-N-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]acetamide
CID 115191348
2-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]acetic acid
CID 82383516
2-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid
CID 117042052
N-[2-(dimethylamino)ethyl]-3-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 110390565
2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]carbamic acid
CID 115171032
1-[methyl-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]amino]propan-2-one
CID 115235191
6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid
CID 98784268
2-[methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]amino]acetamide
CID 115260031

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid (CID 112519384) is 3-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid is Cc1nc2cc(CCN(C)CCC(=O)O)ccc2o1.
What is the InChIKey of 3-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid?
The InChIKey is BGHCZTJSZHKUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10-15-12-9-11(3-4-13(12)19-10)5-7-16(2)8-6-14(17)18/h3-4,9H,5-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid?
3-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(2-methyl-1,3-benzoxazol-5-yl)ethyl]amino]propanoic acid is sourced from PubChem (CID 112519384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).