N-(benzotriazol-2-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine

C14H21N5 — CID 68668824

IUPACN-(benzotriazol-2-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine
SMILESCN1CCCC1CCNCn1nc2ccccc2n1
InChIInChI=1S/C14H21N5/c1-18-10-4-5-12(18)8-9-15-11-19-16-13-6-2-3-7-14(13)17-19/h2-3,6-7,12,15H,4-5,8-11H2,1H3
InChIKeyPXCDZYHTOWIRKL-UHFFFAOYSA-N
MW259.36 g/mol
LogP1.46
Rot. Bonds5

About N-(benzotriazol-2-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine

N-(benzotriazol-2-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine (PubChem CID 68668824) has the molecular formula C14H21N5 and a molecular weight of 259.36 g/mol. Its IUPAC name is N-(benzotriazol-2-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine.

Molecular Properties

Compound NameN-(benzotriazol-2-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine
PubChem CID68668824
Molecular FormulaC14H21N5
Molecular Weight259.36 g/mol
Exact Mass259.18
IUPAC NameN-(benzotriazol-2-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine
SMILESCN1CCCC1CCNCn1nc2ccccc2n1
InChIInChI=1S/C14H21N5/c1-18-10-4-5-12(18)8-9-15-11-19-16-13-6-2-3-7-14(13)17-19/h2-3,6-7,12,15H,4-5,8-11H2,1H3
InChIKeyPXCDZYHTOWIRKL-UHFFFAOYSA-N
XLogP1.46
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 51.46
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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Frequently Asked Questions

What is the IUPAC name of N-(benzotriazol-2-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine?
The IUPAC name of N-(benzotriazol-2-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine (CID 68668824) is N-(benzotriazol-2-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine.
What is the SMILES notation for N-(benzotriazol-2-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine?
The canonical SMILES for N-(benzotriazol-2-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine is CN1CCCC1CCNCn1nc2ccccc2n1.
What is the InChIKey of N-(benzotriazol-2-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine?
The InChIKey is PXCDZYHTOWIRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5/c1-18-10-4-5-12(18)8-9-15-11-19-16-13-6-2-3-7-14(13)17-19/h2-3,6-7,12,15H,4-5,8-11H2,1H3.
What are the key properties of N-(benzotriazol-2-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine?
N-(benzotriazol-2-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine has a molecular weight of 259.36 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzotriazol-2-ylmethyl)-2-(1-methylpyrrolidin-2-yl)ethanamine is sourced from PubChem (CID 68668824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).