3-[(1-butylbenzotriazol-5-yl)-ethylamino]propanoic acid

C15H22N4O2 — CID 117099489

IUPAC3-[(1-butylbenzotriazol-5-yl)-ethylamino]propanoic acid
SMILESCCCCn1nnc2cc(N(CC)CCC(=O)O)ccc21
InChIInChI=1S/C15H22N4O2/c1-3-5-9-19-14-7-6-12(11-13(14)16-17-19)18(4-2)10-8-15(20)21/h6-7,11H,3-5,8-10H2,1-2H3,(H,20,21)
InChIKeyWMXMMTDRXTUHCP-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.53
Rot. Bonds8

About 3-[(1-butylbenzotriazol-5-yl)-ethylamino]propanoic acid

3-[(1-butylbenzotriazol-5-yl)-ethylamino]propanoic acid (PubChem CID 117099489) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 3-[(1-butylbenzotriazol-5-yl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1-butylbenzotriazol-5-yl)-ethylamino]propanoic acid
PubChem CID117099489
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name3-[(1-butylbenzotriazol-5-yl)-ethylamino]propanoic acid
SMILESCCCCn1nnc2cc(N(CC)CCC(=O)O)ccc21
InChIInChI=1S/C15H22N4O2/c1-3-5-9-19-14-7-6-12(11-13(14)16-17-19)18(4-2)10-8-15(20)21/h6-7,11H,3-5,8-10H2,1-2H3,(H,20,21)
InChIKeyWMXMMTDRXTUHCP-UHFFFAOYSA-N
XLogP2.53
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-(3-amino-3-oxopropyl)benzotriazol-5-yl]-ethylamino]propanoic acid
CID 117099507
3-[[1-(1-amino-1-oxopropan-2-yl)benzotriazol-5-yl]-ethylamino]propanoic acid
CID 117099508
3-[5-[carboxymethyl(methyl)amino]benzotriazol-1-yl]propanoic acid
CID 117099552
1-(1-butylbenzotriazol-5-yl)piperidine-4-carboxylic acid
CID 117099457
4-(5,6-difluorobenzotriazol-1-yl)butanoic acid
CID 82147401
3-[ethyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]propanoic acid
CID 117099943
acetic acid;1-octylbenzotriazole
CID 175150004
4-[5-(dipropylamino)-1-methylbenzimidazol-2-yl]butanoic acid
CID 130284945
18-(benzotriazol-1-yl)octadecanoic acid
CID 19873915
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
3-(N-ethyl-3-hydroxyanilino)propanoic acid
CID 23390580
1-tridecylbenzotriazole
CID 21059042

Frequently Asked Questions

What is the IUPAC name of 3-[(1-butylbenzotriazol-5-yl)-ethylamino]propanoic acid?
The IUPAC name of 3-[(1-butylbenzotriazol-5-yl)-ethylamino]propanoic acid (CID 117099489) is 3-[(1-butylbenzotriazol-5-yl)-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(1-butylbenzotriazol-5-yl)-ethylamino]propanoic acid?
The canonical SMILES for 3-[(1-butylbenzotriazol-5-yl)-ethylamino]propanoic acid is CCCCn1nnc2cc(N(CC)CCC(=O)O)ccc21.
What is the InChIKey of 3-[(1-butylbenzotriazol-5-yl)-ethylamino]propanoic acid?
The InChIKey is WMXMMTDRXTUHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-3-5-9-19-14-7-6-12(11-13(14)16-17-19)18(4-2)10-8-15(20)21/h6-7,11H,3-5,8-10H2,1-2H3,(H,20,21).
What are the key properties of 3-[(1-butylbenzotriazol-5-yl)-ethylamino]propanoic acid?
3-[(1-butylbenzotriazol-5-yl)-ethylamino]propanoic acid has a molecular weight of 290.37 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butylbenzotriazol-5-yl)-ethylamino]propanoic acid is sourced from PubChem (CID 117099489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).