1-[2-(aminomethyl)piperidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one

C16H22N2O2 — CID 126795170

IUPAC1-[2-(aminomethyl)piperidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1C=CC(=O)N1CCCCC1CN
InChIInChI=1S/C16H22N2O2/c1-20-15-8-3-2-6-13(15)9-10-16(19)18-11-5-4-7-14(18)12-17/h2-3,6,8-10,14H,4-5,7,11-12,17H2,1H3
InChIKeyNXEYPQCRPHZMLH-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.05
Rot. Bonds4

About 1-[2-(aminomethyl)piperidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one

1-[2-(aminomethyl)piperidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 126795170) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[2-(aminomethyl)piperidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)piperidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID126795170
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[2-(aminomethyl)piperidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1C=CC(=O)N1CCCCC1CN
InChIInChI=1S/C16H22N2O2/c1-20-15-8-3-2-6-13(15)9-10-16(19)18-11-5-4-7-14(18)12-17/h2-3,6,8-10,14H,4-5,7,11-12,17H2,1H3
InChIKeyNXEYPQCRPHZMLH-UHFFFAOYSA-N
XLogP2.05
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 43410239
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102776202
1-[2-(aminomethyl)piperidin-1-yl]-3-pyridin-2-ylprop-2-en-1-one
CID 126779902
(E)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102737761
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
1-[2-(aminomethyl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 119466153
(E)-1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 122148051
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 28706937
1-[2-(aminomethyl)piperidin-1-yl]-2-(2-methoxyanilino)ethanone;dihydrochloride
CID 119466852
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 55439810
1-[3-(2-methoxyphenyl)prop-2-enoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55670614

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one (CID 126795170) is 1-[2-(aminomethyl)piperidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)piperidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[2-(aminomethyl)piperidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one is COc1ccccc1C=CC(=O)N1CCCCC1CN.
What is the InChIKey of 1-[2-(aminomethyl)piperidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is NXEYPQCRPHZMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-20-15-8-3-2-6-13(15)9-10-16(19)18-11-5-4-7-14(18)12-17/h2-3,6,8-10,14H,4-5,7,11-12,17H2,1H3.
What are the key properties of 1-[2-(aminomethyl)piperidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
1-[2-(aminomethyl)piperidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 274.36 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)piperidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 126795170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).