1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride

C17H27ClN2O2 — CID 119466304

IUPAC1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride
SMILESCOc1ccc(CCCC(=O)N2CCCCC2CN)cc1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-21-16-10-8-14(9-11-16)5-4-7-17(20)19-12-3-2-6-15(19)13-18;/h8-11,15H,2-7,12-13,18H2,1H3;1H
InChIKeyRAEZGQUKELBLLS-UHFFFAOYSA-N
MW326.87 g/mol
LogP2.78
Rot. Bonds6

About 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride

1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride (PubChem CID 119466304) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride
PubChem CID119466304
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Name1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride
SMILESCOc1ccc(CCCC(=O)N2CCCCC2CN)cc1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-21-16-10-8-14(9-11-16)5-4-7-17(20)19-12-3-2-6-15(19)13-18;/h8-11,15H,2-7,12-13,18H2,1H3;1H
InChIKeyRAEZGQUKELBLLS-UHFFFAOYSA-N
XLogP2.78
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2R)-1-[4-(4-methoxyphenyl)butanoyl]piperidin-2-yl]propanoic acid
CID 124686357
1-[2-(aminomethyl)piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one;hydrochloride
CID 119467317
4-(4-methoxyphenyl)-1-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 95346962
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride
CID 119630975
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-ethoxyphenoxy)butan-1-one;hydrochloride
CID 119466604
1-[2-(2-bromoethyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 80658927
1-[2-(aminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 119469653
4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 95342525
1-[2-(aminomethyl)piperidin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one;hydrochloride
CID 119469364
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one;hydrochloride
CID 119466699
4-(4-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one
CID 95605795
1-cyclopentyl-4-(4-methoxyphenyl)butan-1-one
CID 113390085

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride (CID 119466304) is 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride is COc1ccc(CCCC(=O)N2CCCCC2CN)cc1.Cl.
What is the InChIKey of 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride?
The InChIKey is RAEZGQUKELBLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.ClH/c1-21-16-10-8-14(9-11-16)5-4-7-17(20)19-12-3-2-6-15(19)13-18;/h8-11,15H,2-7,12-13,18H2,1H3;1H.
What are the key properties of 1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride?
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 2.78, 6 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]-4-(4-methoxyphenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 119466304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).