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

C17H27ClN2O — CID 119336667

IUPAC4-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCc1cccc(C2CCCCN2C(=O)CCCN)c1C.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-13-7-5-8-15(14(13)2)16-9-3-4-12-19(16)17(20)10-6-11-18;/h5,7-8,16H,3-4,6,9-12,18H2,1-2H3;1H
InChIKeyFQJFSMXDNVOCAO-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.52
Rot. Bonds4

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

4-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]butan-1-one;hydrochloride (PubChem CID 119336667) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 4-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
PubChem CID119336667
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name4-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCc1cccc(C2CCCCN2C(=O)CCCN)c1C.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-13-7-5-8-15(14(13)2)16-9-3-4-12-19(16)17(20)10-6-11-18;/h5,7-8,16H,3-4,6,9-12,18H2,1-2H3;1H
InChIKeyFQJFSMXDNVOCAO-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]ethanone
CID 119336658
1-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one
CID 96568595
4-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120593188
1-[2-(2,3-dimethylphenyl)piperidin-1-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propan-1-one
CID 126781585
4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one
CID 119328740
4-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119314985
2-(4-aminophenyl)-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119800953
(3-aminocyclohexyl)-[2-(2,3-dimethylphenyl)piperidin-1-yl]methanone;hydrochloride
CID 119806563
7-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]heptan-1-one;hydrochloride
CID 119768693
1-[2-(2,3-dimethylphenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119939972
4-[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid
CID 124607930
4-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid
CID 124607931

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 4-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]butan-1-one;hydrochloride (CID 119336667) is 4-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 4-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 4-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]butan-1-one;hydrochloride is Cc1cccc(C2CCCCN2C(=O)CCCN)c1C.Cl.
What is the InChIKey of 4-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is FQJFSMXDNVOCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O.ClH/c1-13-7-5-8-15(14(13)2)16-9-3-4-12-19(16)17(20)10-6-11-18;/h5,7-8,16H,3-4,6,9-12,18H2,1-2H3;1H.
What are the key properties of 4-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]butan-1-one;hydrochloride?
4-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 310.87 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119336667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).