1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride

C17H27ClN2O — CID 119592777

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride
SMILESCc1cccc(CCC(=O)N2CCCC(C(C)N)C2)c1.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-13-5-3-6-15(11-13)8-9-17(20)19-10-4-7-16(12-19)14(2)18;/h3,5-6,11,14,16H,4,7-10,12,18H2,1-2H3;1H
InChIKeySLSOKASISHUIAW-UHFFFAOYSA-N
MW310.87 g/mol
LogP2.94
Rot. Bonds4

About 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride

1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride (PubChem CID 119592777) 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]-3-(3-methylphenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride
PubChem CID119592777
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride
SMILESCc1cccc(CCC(=O)N2CCCC(C(C)N)C2)c1.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-13-5-3-6-15(11-13)8-9-17(20)19-10-4-7-16(12-19)14(2)18;/h3,5-6,11,14,16H,4,7-10,12,18H2,1-2H3;1H
InChIKeySLSOKASISHUIAW-UHFFFAOYSA-N
XLogP2.94
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(1-aminoethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 81487520
1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119594107
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one;hydrochloride
CID 119594046
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-fluoro-4-methoxyphenyl)propan-1-one
CID 119593343
1-[3-(2-chloroethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 63395665
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 119593293
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone;hydrochloride
CID 86777585
1-[3-(1-aminoethyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one;dihydrochloride
CID 119596760
1-[3-(1-aminoethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119595712
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 95357592
1-[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 99849724
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 95357594

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride (CID 119592777) is 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride is Cc1cccc(CCC(=O)N2CCCC(C(C)N)C2)c1.Cl.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride?
The InChIKey is SLSOKASISHUIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O.ClH/c1-13-5-3-6-15(11-13)8-9-17(20)19-10-4-7-16(12-19)14(2)18;/h3,5-6,11,14,16H,4,7-10,12,18H2,1-2H3;1H.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride?
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride has a molecular weight of 310.87 g/mol, XLogP of 2.94, 4 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]-3-(3-methylphenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 119592777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).