3-(benzotriazol-1-yl)-N-(2-methoxyethyl)propan-1-amine

C12H18N4O — CID 62563385

IUPAC3-(benzotriazol-1-yl)-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCn1nnc2ccccc21
InChIInChI=1S/C12H18N4O/c1-17-10-8-13-7-4-9-16-12-6-3-2-5-11(12)14-15-16/h2-3,5-6,13H,4,7-10H2,1H3
InChIKeyAETIBQFZDUUSNM-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.06
Rot. Bonds7

About 3-(benzotriazol-1-yl)-N-(2-methoxyethyl)propan-1-amine

3-(benzotriazol-1-yl)-N-(2-methoxyethyl)propan-1-amine (PubChem CID 62563385) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-(2-methoxyethyl)propan-1-amine.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-(2-methoxyethyl)propan-1-amine
PubChem CID62563385
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name3-(benzotriazol-1-yl)-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCn1nnc2ccccc21
InChIInChI=1S/C12H18N4O/c1-17-10-8-13-7-4-9-16-12-6-3-2-5-11(12)14-15-16/h2-3,5-6,13H,4,7-10H2,1H3
InChIKeyAETIBQFZDUUSNM-UHFFFAOYSA-N
XLogP1.06
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(benzotriazol-1-yl)ethyl]-4-methylpentan-1-amine
CID 62563554
3-(benzimidazol-1-yl)-N-(2-methoxyethyl)propan-1-amine
CID 60721061
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
silver 1-octylbenzotriazole
CID 19818350
1-tridecylbenzotriazole
CID 21059042
2-(benzotriazol-1-yl)-N-(3-methoxypropyl)acetamide
CID 35523277
1-(3-chloropropyl)benzotriazole
CID 5243938
3-(benzotriazol-1-yl)propan-1-amine
CID 4220188
4-(benzotriazol-1-yl)butyl acetate
CID 3611762
1-[3-(2-methylphenoxy)propyl]benzotriazole
CID 3161273
N-[3-(benzotriazol-1-yl)propyl]-3-methylpyrazin-2-amine
CID 46991221
N-(2-methoxyethyl)-3-(2-propylbenzimidazol-1-yl)propan-1-amine
CID 115970736

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-N-(2-methoxyethyl)propan-1-amine?
The IUPAC name of 3-(benzotriazol-1-yl)-N-(2-methoxyethyl)propan-1-amine (CID 62563385) is 3-(benzotriazol-1-yl)-N-(2-methoxyethyl)propan-1-amine.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-(2-methoxyethyl)propan-1-amine?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-(2-methoxyethyl)propan-1-amine is COCCNCCCn1nnc2ccccc21.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-(2-methoxyethyl)propan-1-amine?
The InChIKey is AETIBQFZDUUSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-17-10-8-13-7-4-9-16-12-6-3-2-5-11(12)14-15-16/h2-3,5-6,13H,4,7-10H2,1H3.
What are the key properties of 3-(benzotriazol-1-yl)-N-(2-methoxyethyl)propan-1-amine?
3-(benzotriazol-1-yl)-N-(2-methoxyethyl)propan-1-amine has a molecular weight of 234.30 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-N-(2-methoxyethyl)propan-1-amine is sourced from PubChem (CID 62563385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).