[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone

C14H23N3O — CID 80504586

IUPAC[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone
SMILESCN1CCN(C(=O)C2CC3C=CC2C3)C(CN)C1
InChIInChI=1S/C14H23N3O/c1-16-4-5-17(12(8-15)9-16)14(18)13-7-10-2-3-11(13)6-10/h2-3,10-13H,4-9,15H2,1H3
InChIKeyUFJBCVGJDNHGSF-UHFFFAOYSA-N
MW249.36 g/mol
LogP0.30
Rot. Bonds2

About [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone

[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone (PubChem CID 80504586) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone
PubChem CID80504586
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone
SMILESCN1CCN(C(=O)C2CC3C=CC2C3)C(CN)C1
InChIInChI=1S/C14H23N3O/c1-16-4-5-17(12(8-15)9-16)14(18)13-7-10-2-3-11(13)6-10/h2-3,10-13H,4-9,15H2,1H3
InChIKeyUFJBCVGJDNHGSF-UHFFFAOYSA-N
XLogP0.30
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bicyclo[2.2.1]hept-5-enyl-(2-ethylpiperidin-1-yl)methanone
CID 12760884
2-(aminomethyl)-4-methylpiperazine-1-carboxylic acid
CID 70037623
[2-(aminomethyl)-4-methylpiperazin-1-yl]-cyclopent-3-en-1-ylmethanone
CID 80504874
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(1-methylpyrrolidin-3-yl)methanone
CID 80504912
[2-(aminomethyl)-4-methylpiperazin-1-yl]-cyclobutylmethanone
CID 80505035
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2,2-dimethylcyclopropyl)methanone
CID 104872381
(3-aminopyrrolidin-1-yl)-(2-bicyclo[2.2.1]hept-5-enyl)methanone
CID 62068890
[2-(aminomethyl)-4-methylpiperazin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 80504994
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]prop-2-en-1-one
CID 80504839
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 80505057
1-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(thian-4-yl)ethanone
CID 83137766
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone
CID 124624144

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone (CID 80504586) is [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone is CN1CCN(C(=O)C2CC3C=CC2C3)C(CN)C1.
What is the InChIKey of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone?
The InChIKey is UFJBCVGJDNHGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-16-4-5-17(12(8-15)9-16)14(18)13-7-10-2-3-11(13)6-10/h2-3,10-13H,4-9,15H2,1H3.
What are the key properties of [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone?
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone has a molecular weight of 249.36 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bicyclo[2.2.1]hept-5-enyl)methanone is sourced from PubChem (CID 80504586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).