1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one

C13H26N2O2 — CID 103440873

IUPAC1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one
SMILESCCOCCCC(=O)N1CCC(C)CC1CN
InChIInChI=1S/C13H26N2O2/c1-3-17-8-4-5-13(16)15-7-6-11(2)9-12(15)10-14/h11-12H,3-10,14H2,1-2H3
InChIKeyKGVBHPPVEZJRLC-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.39
Rot. Bonds6

About 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one

1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one (PubChem CID 103440873) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one
PubChem CID103440873
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one
SMILESCCOCCCC(=O)N1CCC(C)CC1CN
InChIInChI=1S/C13H26N2O2/c1-3-17-8-4-5-13(16)15-7-6-11(2)9-12(15)10-14/h11-12H,3-10,14H2,1-2H3
InChIKeyKGVBHPPVEZJRLC-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

1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-methylpentan-1-one
CID 103440808
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-methylsulfonylethanone
CID 103440864
2-(aminomethyl)-N,N,4-trimethylpiperidine-1-carboxamide
CID 103441346
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 103441005
2-(aminomethyl)-4-methyl-N-propan-2-ylpiperidine-1-carboxamide
CID 103441340
(2R)-2-amino-1-[2-(aminomethyl)-4-methylpiperidin-1-yl]propan-1-one;hydrochloride
CID 130743724
4-ethoxy-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one
CID 82705112
4-ethoxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
CID 116635896
4-ethoxy-1-[(2R,3S)-2,3,4-trimethylpiperazin-1-yl]butan-1-one
CID 124732222
1-[2-(aminomethyl)-4-ethylpiperidin-1-yl]butan-1-one
CID 103352029
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 103441076
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 103440850

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one?
The IUPAC name of 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one (CID 103440873) is 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one is CCOCCCC(=O)N1CCC(C)CC1CN.
What is the InChIKey of 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one?
The InChIKey is KGVBHPPVEZJRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-3-17-8-4-5-13(16)15-7-6-11(2)9-12(15)10-14/h11-12H,3-10,14H2,1-2H3.
What are the key properties of 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one?
1-[2-(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-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-ethoxybutan-1-one is sourced from PubChem (CID 103440873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).