1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one

C13H26N2O2 — CID 107160140

IUPAC1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one
SMILESCCOCCCC(=O)N1CCC(C)(CN)CC1
InChIInChI=1S/C13H26N2O2/c1-3-17-10-4-5-12(16)15-8-6-13(2,11-14)7-9-15/h3-11,14H2,1-2H3
InChIKeyPBJDQOMRELURHQ-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.39
Rot. Bonds6

About 1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one

1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one (PubChem CID 107160140) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one
PubChem CID107160140
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one
SMILESCCOCCCC(=O)N1CCC(C)(CN)CC1
InChIInChI=1S/C13H26N2O2/c1-3-17-10-4-5-12(16)15-8-6-13(2,11-14)7-9-15/h3-11,14H2,1-2H3
InChIKeyPBJDQOMRELURHQ-UHFFFAOYSA-N
XLogP1.39
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-1-(4-hydroxy-4-methylpiperidin-1-yl)butan-1-one
CID 80707058
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride
CID 120810370
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-ethoxybutan-1-one;hydrochloride
CID 120819208
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-butoxyethanone;hydrochloride
CID 120807504
4-[2-[2-(6-ethoxyhexoxy)ethoxy]ethoxy]-1-(4-methylpiperazin-1-yl)butan-1-one
CID 170000941
ethane;4-ethoxy-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 156820072
1-(4-ethoxybutanoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982524
ethyl 4-(4-ethyl-4-methylpiperidin-1-yl)-4-oxobutanoate
CID 62614238
5-amino-1-(4-ethyl-4-methylpiperidin-1-yl)hexan-1-one
CID 82852140
4-amino-1-[4-(2-ethoxyethyl)piperazin-1-yl]butan-1-one
CID 119843365
4-amino-1-[4-(2-ethoxyethoxy)piperidin-1-yl]butan-1-one
CID 54872251
7-amino-1-(4,4-dimethylpiperidin-1-yl)heptan-1-one
CID 55157660

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one?
The IUPAC name of 1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one (CID 107160140) is 1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one.
What is the SMILES notation for 1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one?
The canonical SMILES for 1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one is CCOCCCC(=O)N1CCC(C)(CN)CC1.
What is the InChIKey of 1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one?
The InChIKey is PBJDQOMRELURHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-3-17-10-4-5-12(16)15-8-6-13(2,11-14)7-9-15/h3-11,14H2,1-2H3.
What are the key properties of 1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one?
1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one has a molecular weight of 242.36 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one is sourced from PubChem (CID 107160140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).