N-(4-aminobutyl)-2-(benzotriazol-1-yloxy)acetamide;hydrochloride

C12H18ClN5O2 — CID 134137183

IUPACN-(4-aminobutyl)-2-(benzotriazol-1-yloxy)acetamide;hydrochloride
SMILESCl.NCCCCNC(=O)COn1nnc2ccccc21
InChIInChI=1S/C12H17N5O2.ClH/c13-7-3-4-8-14-12(18)9-19-17-11-6-2-1-5-10(11)15-16-17;/h1-2,5-6H,3-4,7-9,13H2,(H,14,18);1H
InChIKeyLYHFPAGSBIGSEY-UHFFFAOYSA-N
MW299.76 g/mol
LogP0.14
Rot. Bonds7

About N-(4-aminobutyl)-2-(benzotriazol-1-yloxy)acetamide;hydrochloride

N-(4-aminobutyl)-2-(benzotriazol-1-yloxy)acetamide;hydrochloride (PubChem CID 134137183) has the molecular formula C12H18ClN5O2 and a molecular weight of 299.76 g/mol. Its IUPAC name is N-(4-aminobutyl)-2-(benzotriazol-1-yloxy)acetamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminobutyl)-2-(benzotriazol-1-yloxy)acetamide;hydrochloride
PubChem CID134137183
Molecular FormulaC12H18ClN5O2
Molecular Weight299.76 g/mol
Exact Mass299.11
IUPAC NameN-(4-aminobutyl)-2-(benzotriazol-1-yloxy)acetamide;hydrochloride
SMILESCl.NCCCCNC(=O)COn1nnc2ccccc21
InChIInChI=1S/C12H17N5O2.ClH/c13-7-3-4-8-14-12(18)9-19-17-11-6-2-1-5-10(11)15-16-17;/h1-2,5-6H,3-4,7-9,13H2,(H,14,18);1H
InChIKeyLYHFPAGSBIGSEY-UHFFFAOYSA-N
XLogP0.14
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-2-(benzotriazol-1-yloxy)acetamide;hydrochloride?
The IUPAC name of N-(4-aminobutyl)-2-(benzotriazol-1-yloxy)acetamide;hydrochloride (CID 134137183) is N-(4-aminobutyl)-2-(benzotriazol-1-yloxy)acetamide;hydrochloride.
What is the SMILES notation for N-(4-aminobutyl)-2-(benzotriazol-1-yloxy)acetamide;hydrochloride?
The canonical SMILES for N-(4-aminobutyl)-2-(benzotriazol-1-yloxy)acetamide;hydrochloride is Cl.NCCCCNC(=O)COn1nnc2ccccc21.
What is the InChIKey of N-(4-aminobutyl)-2-(benzotriazol-1-yloxy)acetamide;hydrochloride?
The InChIKey is LYHFPAGSBIGSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2.ClH/c13-7-3-4-8-14-12(18)9-19-17-11-6-2-1-5-10(11)15-16-17;/h1-2,5-6H,3-4,7-9,13H2,(H,14,18);1H.
What are the key properties of N-(4-aminobutyl)-2-(benzotriazol-1-yloxy)acetamide;hydrochloride?
N-(4-aminobutyl)-2-(benzotriazol-1-yloxy)acetamide;hydrochloride has a molecular weight of 299.76 g/mol, XLogP of 0.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-2-(benzotriazol-1-yloxy)acetamide;hydrochloride is sourced from PubChem (CID 134137183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).