3-[1-[2-(dimethylamino)ethyl]-4-methylbenzotriazol-5-yl]propanoic acid

C14H20N4O2 — CID 175951948

IUPAC3-[1-[2-(dimethylamino)ethyl]-4-methylbenzotriazol-5-yl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc2c1nnn2CCN(C)C
InChIInChI=1S/C14H20N4O2/c1-10-11(5-7-13(19)20)4-6-12-14(10)15-16-18(12)9-8-17(2)3/h4,6H,5,7-9H2,1-3H3,(H,19,20)
InChIKeyLGYPUNIPFZTDNP-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.32
Rot. Bonds6

About 3-[1-[2-(dimethylamino)ethyl]-4-methylbenzotriazol-5-yl]propanoic acid

3-[1-[2-(dimethylamino)ethyl]-4-methylbenzotriazol-5-yl]propanoic acid (PubChem CID 175951948) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[1-[2-(dimethylamino)ethyl]-4-methylbenzotriazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(dimethylamino)ethyl]-4-methylbenzotriazol-5-yl]propanoic acid
PubChem CID175951948
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name3-[1-[2-(dimethylamino)ethyl]-4-methylbenzotriazol-5-yl]propanoic acid
SMILESCc1c(CCC(=O)O)ccc2c1nnn2CCN(C)C
InChIInChI=1S/C14H20N4O2/c1-10-11(5-7-13(19)20)4-6-12-14(10)15-16-18(12)9-8-17(2)3/h4,6H,5,7-9H2,1-3H3,(H,19,20)
InChIKeyLGYPUNIPFZTDNP-UHFFFAOYSA-N
XLogP1.32
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2-hydroxyethyl)-4-methylbenzotriazol-5-yl]propanoic acid
CID 175838680
3-[1-(2-chloroethyl)-4-methylbenzotriazol-5-yl]propanoic acid
CID 175838581
3-[1-[2-[N-(2-hydroxyethyl)anilino]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid
CID 175838576
3-[1-[2-[4-(hydroxymethyl)piperidin-1-yl]ethyl]-4-methylbenzotriazol-5-yl]propanoic acid
CID 175838679
N,N-dimethyl-2-(4-methylbenzotriazol-1-yl)ethanamine
CID 175951932
3-(4-methylbenzotriazol-1-yl)propanoic acid
CID 170854505
(3-methoxyphenyl) 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]propanoate
CID 175838702
1-[2-[ethyl(methyl)amino]ethyl]benzotriazole-4-carboxylic acid
CID 115541869
3-[3-(dimethylamino)propyl]benzotriazole-5-carboxylic acid
CID 82784475
5-(5-bromo-4-methylbenzotriazol-1-yl)pentan-1-ol
CID 166061587
3-[1,4-dimethyl-7-(trifluoromethoxy)benzotriazol-5-yl]propanoic acid
CID 175951909
3-[5-[carboxymethyl(methyl)amino]benzotriazol-1-yl]propanoic acid
CID 117099552

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(dimethylamino)ethyl]-4-methylbenzotriazol-5-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(dimethylamino)ethyl]-4-methylbenzotriazol-5-yl]propanoic acid (CID 175951948) is 3-[1-[2-(dimethylamino)ethyl]-4-methylbenzotriazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(dimethylamino)ethyl]-4-methylbenzotriazol-5-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(dimethylamino)ethyl]-4-methylbenzotriazol-5-yl]propanoic acid is Cc1c(CCC(=O)O)ccc2c1nnn2CCN(C)C.
What is the InChIKey of 3-[1-[2-(dimethylamino)ethyl]-4-methylbenzotriazol-5-yl]propanoic acid?
The InChIKey is LGYPUNIPFZTDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-10-11(5-7-13(19)20)4-6-12-14(10)15-16-18(12)9-8-17(2)3/h4,6H,5,7-9H2,1-3H3,(H,19,20).
What are the key properties of 3-[1-[2-(dimethylamino)ethyl]-4-methylbenzotriazol-5-yl]propanoic acid?
3-[1-[2-(dimethylamino)ethyl]-4-methylbenzotriazol-5-yl]propanoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(dimethylamino)ethyl]-4-methylbenzotriazol-5-yl]propanoic acid is sourced from PubChem (CID 175951948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).