1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-dichlorophenoxy)propan-1-one;hydrochloride

C16H23Cl3N2O2 — CID 120818509

IUPAC1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-dichlorophenoxy)propan-1-one;hydrochloride
SMILESCC(Oc1ccc(Cl)c(Cl)c1)C(=O)N1CCC(N)C(C)(C)C1.Cl
InChIInChI=1S/C16H22Cl2N2O2.ClH/c1-10(22-11-4-5-12(17)13(18)8-11)15(21)20-7-6-14(19)16(2,3)9-20;/h4-5,8,10,14H,6-7,9,19H2,1-3H3;1H
InChIKeyJIFGMJHIAWPPMU-UHFFFAOYSA-N
MW381.73 g/mol
LogP3.77
Rot. Bonds3

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

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-dichlorophenoxy)propan-1-one;hydrochloride (PubChem CID 120818509) has the molecular formula C16H23Cl3N2O2 and a molecular weight of 381.73 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-dichlorophenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-dichlorophenoxy)propan-1-one;hydrochloride
PubChem CID120818509
Molecular FormulaC16H23Cl3N2O2
Molecular Weight381.73 g/mol
Exact Mass380.08
IUPAC Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-dichlorophenoxy)propan-1-one;hydrochloride
SMILESCC(Oc1ccc(Cl)c(Cl)c1)C(=O)N1CCC(N)C(C)(C)C1.Cl
InChIInChI=1S/C16H22Cl2N2O2.ClH/c1-10(22-11-4-5-12(17)13(18)8-11)15(21)20-7-6-14(19)16(2,3)9-20;/h4-5,8,10,14H,6-7,9,19H2,1-3H3;1H
InChIKeyJIFGMJHIAWPPMU-UHFFFAOYSA-N
XLogP3.77
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.73
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(2-chloro-5-methylphenoxy)propan-1-one;hydrochloride
CID 120815937
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
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one
CID 120808423
2-(3,4-dichlorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112787311
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one
CID 55792554
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chloro-2-nitrophenoxy)propan-1-one
CID 120819985
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4-dichlorophenoxy)propan-1-one
CID 119635706
2-(3,4-dichlorophenoxy)-1-(4-methylidenepiperidin-1-yl)propan-1-one
CID 56570508
1-(3-anilinopyrrolidin-1-yl)-2-(3,4-dichlorophenoxy)propan-1-one
CID 56503956
1-(4-aminopiperidin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 55037082
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride
CID 119934342

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-dichlorophenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-dichlorophenoxy)propan-1-one;hydrochloride (CID 120818509) is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-dichlorophenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-dichlorophenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-dichlorophenoxy)propan-1-one;hydrochloride is CC(Oc1ccc(Cl)c(Cl)c1)C(=O)N1CCC(N)C(C)(C)C1.Cl.
What is the InChIKey of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-dichlorophenoxy)propan-1-one;hydrochloride?
The InChIKey is JIFGMJHIAWPPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O2.ClH/c1-10(22-11-4-5-12(17)13(18)8-11)15(21)20-7-6-14(19)16(2,3)9-20;/h4-5,8,10,14H,6-7,9,19H2,1-3H3;1H.
What are the key properties of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-dichlorophenoxy)propan-1-one;hydrochloride?
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(3,4-dichlorophenoxy)propan-1-one;hydrochloride has a molecular weight of 381.73 g/mol, XLogP of 3.77, 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-(3,4-dichlorophenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 120818509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).