1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone;hydrochloride

C17H27ClN2O — CID 86777585

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone;hydrochloride
SMILESCc1ccc(C)c(CC(=O)N2CCCC(C(C)N)C2)c1.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-12-6-7-13(2)16(9-12)10-17(20)19-8-4-5-15(11-19)14(3)18;/h6-7,9,14-15H,4-5,8,10-11,18H2,1-3H3;1H
InChIKeyZYTIETVXRMGUSY-UHFFFAOYSA-N
MW310.87 g/mol
LogP2.85
Rot. Bonds3

About 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone;hydrochloride

1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone;hydrochloride (PubChem CID 86777585) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone;hydrochloride
PubChem CID86777585
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone;hydrochloride
SMILESCc1ccc(C)c(CC(=O)N2CCCC(C(C)N)C2)c1.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-12-6-7-13(2)16(9-12)10-17(20)19-8-4-5-15(11-19)14(3)18;/h6-7,9,14-15H,4-5,8,10-11,18H2,1-3H3;1H
InChIKeyZYTIETVXRMGUSY-UHFFFAOYSA-N
XLogP2.85
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloropiperidin-1-yl)-2-(2,5-dimethylphenyl)ethanone
CID 63392909
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 124691260
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride
CID 119592777
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride
CID 119595026
2-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione
CID 119593987
[3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 81112375
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 91645395
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(2-bromo-4-chlorophenyl)ethanone
CID 125147046
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119596548
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119593816
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517338
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119593429

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone;hydrochloride?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone;hydrochloride (CID 86777585) is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone;hydrochloride?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone;hydrochloride is Cc1ccc(C)c(CC(=O)N2CCCC(C(C)N)C2)c1.Cl.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone;hydrochloride?
The InChIKey is ZYTIETVXRMGUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O.ClH/c1-12-6-7-13(2)16(9-12)10-17(20)19-8-4-5-15(11-19)14(3)18;/h6-7,9,14-15H,4-5,8,10-11,18H2,1-3H3;1H.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone;hydrochloride?
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone;hydrochloride has a molecular weight of 310.87 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone;hydrochloride is sourced from PubChem (CID 86777585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).