3-[4-methyl-N-[(1-methyltriazol-4-yl)methyl]anilino]propanoic acid

C14H18N4O2 — CID 107044834

IUPAC3-[4-methyl-N-[(1-methyltriazol-4-yl)methyl]anilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)Cc2cn(C)nn2)cc1
InChIInChI=1S/C14H18N4O2/c1-11-3-5-13(6-4-11)18(8-7-14(19)20)10-12-9-17(2)16-15-12/h3-6,9H,7-8,10H2,1-2H3,(H,19,20)
InChIKeyHPEBAXOSKMYJRI-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.60
Rot. Bonds6

About 3-[4-methyl-N-[(1-methyltriazol-4-yl)methyl]anilino]propanoic acid

3-[4-methyl-N-[(1-methyltriazol-4-yl)methyl]anilino]propanoic acid (PubChem CID 107044834) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[4-methyl-N-[(1-methyltriazol-4-yl)methyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-N-[(1-methyltriazol-4-yl)methyl]anilino]propanoic acid
PubChem CID107044834
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-[4-methyl-N-[(1-methyltriazol-4-yl)methyl]anilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)Cc2cn(C)nn2)cc1
InChIInChI=1S/C14H18N4O2/c1-11-3-5-13(6-4-11)18(8-7-14(19)20)10-12-9-17(2)16-15-12/h3-6,9H,7-8,10H2,1-2H3,(H,19,20)
InChIKeyHPEBAXOSKMYJRI-UHFFFAOYSA-N
XLogP1.60
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782
3-[N-[(1-ethylimidazol-2-yl)methyl]-4-methylanilino]propanoic acid
CID 62736050
3-[4-methyl-N-(thiophen-3-ylmethyl)anilino]propanoic acid
CID 54926079
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
CID 60840079
3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid
CID 60839394
3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid
CID 54925474
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015
3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid
CID 54925476
2-(1-methyltriazol-4-yl)acetic acid
CID 58281215
3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid
CID 60872837
2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid
CID 60839570

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-N-[(1-methyltriazol-4-yl)methyl]anilino]propanoic acid?
The IUPAC name of 3-[4-methyl-N-[(1-methyltriazol-4-yl)methyl]anilino]propanoic acid (CID 107044834) is 3-[4-methyl-N-[(1-methyltriazol-4-yl)methyl]anilino]propanoic acid.
What is the SMILES notation for 3-[4-methyl-N-[(1-methyltriazol-4-yl)methyl]anilino]propanoic acid?
The canonical SMILES for 3-[4-methyl-N-[(1-methyltriazol-4-yl)methyl]anilino]propanoic acid is Cc1ccc(N(CCC(=O)O)Cc2cn(C)nn2)cc1.
What is the InChIKey of 3-[4-methyl-N-[(1-methyltriazol-4-yl)methyl]anilino]propanoic acid?
The InChIKey is HPEBAXOSKMYJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-11-3-5-13(6-4-11)18(8-7-14(19)20)10-12-9-17(2)16-15-12/h3-6,9H,7-8,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-methyl-N-[(1-methyltriazol-4-yl)methyl]anilino]propanoic acid?
3-[4-methyl-N-[(1-methyltriazol-4-yl)methyl]anilino]propanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-N-[(1-methyltriazol-4-yl)methyl]anilino]propanoic acid is sourced from PubChem (CID 107044834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).