2-(benzotriazol-1-yl)-N-(furan-3-ylmethyl)ethanamine

C13H14N4O — CID 62564068

IUPAC2-(benzotriazol-1-yl)-N-(furan-3-ylmethyl)ethanamine
SMILESc1ccc2c(c1)nnn2CCNCc1ccoc1
InChIInChI=1S/C13H14N4O/c1-2-4-13-12(3-1)15-16-17(13)7-6-14-9-11-5-8-18-10-11/h1-5,8,10,14H,6-7,9H2
InChIKeySIXNJMIETNKXRC-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.81
Rot. Bonds5

About 2-(benzotriazol-1-yl)-N-(furan-3-ylmethyl)ethanamine

2-(benzotriazol-1-yl)-N-(furan-3-ylmethyl)ethanamine (PubChem CID 62564068) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-(furan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-(furan-3-ylmethyl)ethanamine
PubChem CID62564068
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name2-(benzotriazol-1-yl)-N-(furan-3-ylmethyl)ethanamine
SMILESc1ccc2c(c1)nnn2CCNCc1ccoc1
InChIInChI=1S/C13H14N4O/c1-2-4-13-12(3-1)15-16-17(13)7-6-14-9-11-5-8-18-10-11/h1-5,8,10,14H,6-7,9H2
InChIKeySIXNJMIETNKXRC-UHFFFAOYSA-N
XLogP1.81
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.81
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

2-(benzotriazol-1-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 62563381
N-[2-(benzotriazol-1-yl)ethyl]-1-(furan-2-yl)ethanamine
CID 62562505
N-[2-(benzotriazol-1-yl)ethyl]-4-methylpentan-1-amine
CID 62563554
N-[2-(benzotriazol-1-yl)ethyl]-2-thiophen-3-ylethanamine
CID 62563724
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
1-(furan-3-yl)-N-(furan-3-ylmethyl)methanamine
CID 115607346
N-[2-(benzotriazol-1-yl)ethyl]-4-fluoroaniline
CID 55087842
3-(benzotriazol-1-yl)-N-(2-methoxyethyl)propan-1-amine
CID 62563385
4,4,4-trifluoro-N-(furan-3-ylmethyl)butan-1-amine
CID 79038889
2-[3-[[2-(benzotriazol-1-yl)ethylamino]methyl]-2-methylindol-1-yl]acetamide
CID 46984032
3-(benzotriazol-1-yl)propan-1-amine
CID 4220188
1-(3-chloropropyl)benzotriazole
CID 5243938

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-(furan-3-ylmethyl)ethanamine?
The IUPAC name of 2-(benzotriazol-1-yl)-N-(furan-3-ylmethyl)ethanamine (CID 62564068) is 2-(benzotriazol-1-yl)-N-(furan-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-(furan-3-ylmethyl)ethanamine?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-(furan-3-ylmethyl)ethanamine is c1ccc2c(c1)nnn2CCNCc1ccoc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-(furan-3-ylmethyl)ethanamine?
The InChIKey is SIXNJMIETNKXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-2-4-13-12(3-1)15-16-17(13)7-6-14-9-11-5-8-18-10-11/h1-5,8,10,14H,6-7,9H2.
What are the key properties of 2-(benzotriazol-1-yl)-N-(furan-3-ylmethyl)ethanamine?
2-(benzotriazol-1-yl)-N-(furan-3-ylmethyl)ethanamine has a molecular weight of 242.28 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-(furan-3-ylmethyl)ethanamine is sourced from PubChem (CID 62564068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).