1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one;hydrochloride

C17H26Cl2N2O2 — CID 120815937

IUPAC1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one;hydrochloride
SMILESCc1ccc(Cl)c(OC(C)C(=O)N2CCC(N)C(C)(C)C2)c1.Cl
InChIInChI=1S/C17H25ClN2O2.ClH/c1-11-5-6-13(18)14(9-11)22-12(2)16(21)20-8-7-15(19)17(3,4)10-20;/h5-6,9,12,15H,7-8,10,19H2,1-4H3;1H
InChIKeyIYLCSIAWLDVDML-UHFFFAOYSA-N
MW361.31 g/mol
LogP3.42
Rot. Bonds3

About 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one;hydrochloride

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one;hydrochloride (PubChem CID 120815937) has the molecular formula C17H26Cl2N2O2 and a molecular weight of 361.31 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one;hydrochloride
PubChem CID120815937
Molecular FormulaC17H26Cl2N2O2
Molecular Weight361.31 g/mol
Exact Mass360.14
IUPAC Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one;hydrochloride
SMILESCc1ccc(Cl)c(OC(C)C(=O)N2CCC(N)C(C)(C)C2)c1.Cl
InChIInChI=1S/C17H25ClN2O2.ClH/c1-11-5-6-13(18)14(9-11)22-12(2)16(21)20-8-7-15(19)17(3,4)10-20;/h5-6,9,12,15H,7-8,10,19H2,1-4H3;1H
InChIKeyIYLCSIAWLDVDML-UHFFFAOYSA-N
XLogP3.42
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 120818509
(2S)-1-(4-aminopiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one
CID 39416084
1-(4-aminopiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one
CID 119376206
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one
CID 120819985
1-(4-benzoylpiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one
CID 55823679
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-difluorophenoxy)propan-1-one
CID 120818307
2-(3-acetylphenoxy)-1-(4-amino-3,3-dimethylpiperidin-1-yl)propan-1-one;hydrochloride
CID 120817481
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-chloro-2-propan-2-yloxyphenyl)methanone;hydrochloride
CID 120814221
2-[4-[(2R)-2-(2-chloro-5-methylphenoxy)propanoyl]piperazin-1-yl]acetonitrile
CID 95981302
(2S)-1-[2-(2-chloro-5-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365437
(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
CID 124588788
(2R)-4-[(2S)-2-(2-chloro-5-methylphenoxy)propanoyl]morpholine-2-carboxylic acid
CID 129468435

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one;hydrochloride (CID 120815937) is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one;hydrochloride is Cc1ccc(Cl)c(OC(C)C(=O)N2CCC(N)C(C)(C)C2)c1.Cl.
What is the InChIKey of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one;hydrochloride?
The InChIKey is IYLCSIAWLDVDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2.ClH/c1-11-5-6-13(18)14(9-11)22-12(2)16(21)20-8-7-15(19)17(3,4)10-20;/h5-6,9,12,15H,7-8,10,19H2,1-4H3;1H.
What are the key properties of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one;hydrochloride?
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one;hydrochloride has a molecular weight of 361.31 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 120815937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).