3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-2-methylbutan-1-one;hydrochloride

C17H25Cl3N2O2 — CID 120501507

IUPAC3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
SMILESCC(N)C(C)C(=O)N1CCC(COc2cc(Cl)cc(Cl)c2)CC1.Cl
InChIInChI=1S/C17H24Cl2N2O2.ClH/c1-11(12(2)20)17(22)21-5-3-13(4-6-21)10-23-16-8-14(18)7-15(19)9-16;/h7-9,11-13H,3-6,10,20H2,1-2H3;1H
InChIKeyDTIUJAVSJFBRGX-UHFFFAOYSA-N
MW395.76 g/mol
LogP4.02
Rot. Bonds5

About 3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-2-methylbutan-1-one;hydrochloride

3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-2-methylbutan-1-one;hydrochloride (PubChem CID 120501507) has the molecular formula C17H25Cl3N2O2 and a molecular weight of 395.76 g/mol. Its IUPAC name is 3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-2-methylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
PubChem CID120501507
Molecular FormulaC17H25Cl3N2O2
Molecular Weight395.76 g/mol
Exact Mass394.10
IUPAC Name3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
SMILESCC(N)C(C)C(=O)N1CCC(COc2cc(Cl)cc(Cl)c2)CC1.Cl
InChIInChI=1S/C17H24Cl2N2O2.ClH/c1-11(12(2)20)17(22)21-5-3-13(4-6-21)10-23-16-8-14(18)7-15(19)9-16;/h7-9,11-13H,3-6,10,20H2,1-2H3;1H
InChIKeyDTIUJAVSJFBRGX-UHFFFAOYSA-N
XLogP4.02
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.76
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-2-methylbutan-1-one;hydrochloride with MolForge

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Related Compounds

(2S)-2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]propan-1-one
CID 119333509
3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 119801036
2-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]ethanone;hydrochloride
CID 119333514
4-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-3-methoxybutan-1-one
CID 120593194
1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-4-(methylamino)butan-1-one
CID 119801029
2-amino-1-[4-(phenoxymethyl)piperidin-1-yl]pentan-1-one;hydrochloride
CID 119304911
4-[(3,5-dichlorophenoxy)methyl]-N-(oxan-4-yl)piperidine-1-carboxamide
CID 126766845
2-(3,5-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119647802
3-amino-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylbutan-1-one
CID 120502550
1-[3-chloro-5-(cyclopropylmethoxy)phenyl]ethanone
CID 84689444
2-[3-chloro-5-(cyclopropylmethoxy)phenyl]-2-oxoacetic acid
CID 117389704
tert-butyl 3-[(3,5-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271451

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-2-methylbutan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-2-methylbutan-1-one;hydrochloride (CID 120501507) is 3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-2-methylbutan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-2-methylbutan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-2-methylbutan-1-one;hydrochloride is CC(N)C(C)C(=O)N1CCC(COc2cc(Cl)cc(Cl)c2)CC1.Cl.
What is the InChIKey of 3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-2-methylbutan-1-one;hydrochloride?
The InChIKey is DTIUJAVSJFBRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N2O2.ClH/c1-11(12(2)20)17(22)21-5-3-13(4-6-21)10-23-16-8-14(18)7-15(19)9-16;/h7-9,11-13H,3-6,10,20H2,1-2H3;1H.
What are the key properties of 3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-2-methylbutan-1-one;hydrochloride?
3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-2-methylbutan-1-one;hydrochloride has a molecular weight of 395.76 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-[(3,5-dichlorophenoxy)methyl]piperidin-1-yl]-2-methylbutan-1-one;hydrochloride is sourced from PubChem (CID 120501507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).