3-amino-2-methyl-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride

C17H27ClN2O — CID 120500863

IUPAC3-amino-2-methyl-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCc1ccc(C2CCCCN2C(=O)C(C)C(C)N)cc1.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-12-7-9-15(10-8-12)16-6-4-5-11-19(16)17(20)13(2)14(3)18;/h7-10,13-14,16H,4-6,11,18H2,1-3H3;1H
InChIKeyMXNOGWPDVVMZJB-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.45
Rot. Bonds3

About 3-amino-2-methyl-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride

3-amino-2-methyl-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride (PubChem CID 120500863) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 3-amino-2-methyl-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-2-methyl-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
PubChem CID120500863
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name3-amino-2-methyl-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCc1ccc(C2CCCCN2C(=O)C(C)C(C)N)cc1.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-12-7-9-15(10-8-12)16-6-4-5-11-19(16)17(20)13(2)14(3)18;/h7-10,13-14,16H,4-6,11,18H2,1-3H3;1H
InChIKeyMXNOGWPDVVMZJB-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methylphenyl)piperidine-1-carboxylic acid
CID 142773311
1-[2-(4-methylphenyl)piperidin-1-yl]ethanone
CID 127352065
3-amino-1-[2-(4-methylphenyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119704820
(3-aminocyclohexyl)-[2-(4-methylphenyl)piperidin-1-yl]methanone;hydrochloride
CID 119785074
(3-aminocyclopentyl)-[2-(4-methylphenyl)piperidin-1-yl]methanone
CID 119785073
(2S)-2-amino-1-[2-(4-chlorophenyl)azepan-1-yl]propan-1-one
CID 119328712
N-[(2R)-1-[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 95216392
4-amino-3-methoxy-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 120592293
2-(4-methylphenyl)pyrrolidine-1-carbothioic S-acid
CID 176933057
(2R)-2-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119270091
1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 50747298
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 50747022

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 3-amino-2-methyl-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride (CID 120500863) is 3-amino-2-methyl-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-2-methyl-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 3-amino-2-methyl-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride is Cc1ccc(C2CCCCN2C(=O)C(C)C(C)N)cc1.Cl.
What is the InChIKey of 3-amino-2-methyl-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is MXNOGWPDVVMZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O.ClH/c1-12-7-9-15(10-8-12)16-6-4-5-11-19(16)17(20)13(2)14(3)18;/h7-10,13-14,16H,4-6,11,18H2,1-3H3;1H.
What are the key properties of 3-amino-2-methyl-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride?
3-amino-2-methyl-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 310.87 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-1-[2-(4-methylphenyl)piperidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 120500863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).