1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone

C13H17N5O — CID 154795469

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone
SMILESNCC1CCN(C(=O)Cn2nnc3ccccc32)C1
InChIInChI=1S/C13H17N5O/c14-7-10-5-6-17(8-10)13(19)9-18-12-4-2-1-3-11(12)15-16-18/h1-4,10H,5-9,14H2
InChIKeyNBAABEDLHKEBAL-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.24
Rot. Bonds3

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone (PubChem CID 154795469) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone
PubChem CID154795469
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone
SMILESNCC1CCN(C(=O)Cn2nnc3ccccc32)C1
InChIInChI=1S/C13H17N5O/c14-7-10-5-6-17(8-10)13(19)9-18-12-4-2-1-3-11(12)15-16-18/h1-4,10H,5-9,14H2
InChIKeyNBAABEDLHKEBAL-UHFFFAOYSA-N
XLogP0.24
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(benzotriazol-1-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 166227750
1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone
CID 166245049
2-(benzotriazol-1-yl)-1-(4-methyl-3-phenylpiperidin-1-yl)ethanone
CID 166349781
2-(benzotriazol-1-yl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone
CID 90587816
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(benzimidazol-1-yl)propan-1-one
CID 119484326
2-(benzotriazol-1-yl)-1-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]ethanone
CID 124992393
2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 46958886
[(3R)-3-(benzotriazol-1-ylmethyl)pyrrolidin-1-yl]-phenylmethanone
CID 129481081
1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 110164424
(3S)-1-[2-(benzotriazol-1-yl)acetyl]-N-propylpiperidine-3-carboxamide
CID 94366754
(3R)-1-[2-(benzotriazol-1-yl)acetyl]-N-[2-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxamide
CID 92633431
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 23737677

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone (CID 154795469) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone is NCC1CCN(C(=O)Cn2nnc3ccccc32)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone?
The InChIKey is NBAABEDLHKEBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c14-7-10-5-6-17(8-10)13(19)9-18-12-4-2-1-3-11(12)15-16-18/h1-4,10H,5-9,14H2.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone has a molecular weight of 259.31 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone is sourced from PubChem (CID 154795469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).