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

C18H29ClN2O — CID 119543597

IUPAC1-[4-(methylaminomethyl)piperidin-1-yl]-3-(2-methylphenyl)butan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)CC(C)c2ccccc2C)CC1.Cl
InChIInChI=1S/C18H28N2O.ClH/c1-14-6-4-5-7-17(14)15(2)12-18(21)20-10-8-16(9-11-20)13-19-3;/h4-7,15-16,19H,8-13H2,1-3H3;1H
InChIKeyHDZRNXIAWLXFGK-UHFFFAOYSA-N
MW324.90 g/mol
LogP3.37
Rot. Bonds5

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

1-[4-(methylaminomethyl)piperidin-1-yl]-3-(2-methylphenyl)butan-1-one;hydrochloride (PubChem CID 119543597) has the molecular formula C18H29ClN2O and a molecular weight of 324.90 g/mol. Its IUPAC name is 1-[4-(methylaminomethyl)piperidin-1-yl]-3-(2-methylphenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(methylaminomethyl)piperidin-1-yl]-3-(2-methylphenyl)butan-1-one;hydrochloride
PubChem CID119543597
Molecular FormulaC18H29ClN2O
Molecular Weight324.90 g/mol
Exact Mass324.20
IUPAC Name1-[4-(methylaminomethyl)piperidin-1-yl]-3-(2-methylphenyl)butan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)CC(C)c2ccccc2C)CC1.Cl
InChIInChI=1S/C18H28N2O.ClH/c1-14-6-4-5-7-17(14)15(2)12-18(21)20-10-8-16(9-11-20)13-19-3;/h4-7,15-16,19H,8-13H2,1-3H3;1H
InChIKeyHDZRNXIAWLXFGK-UHFFFAOYSA-N
XLogP3.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.90
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119539238
[3-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea;hydrochloride
CID 119538615
3-(2-methylphenyl)-1-piperidin-1-ylbutan-1-one
CID 71930972
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methylphenyl)butan-1-one
CID 119635908
3,4-dimethyl-1-[4-(methylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119546978
(3R)-1-[4-(methoxymethyl)piperidin-1-yl]-3-(2-methylphenyl)-3-phenylpropan-1-one
CID 42245855
[3-[4-(cyclopropylmethylamino)piperidin-1-yl]-1-(2-methylphenyl)-3-oxopropyl]urea
CID 119621791
(3R)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-3-(2-methylphenyl)butan-1-one
CID 124589406
1-(3,5-dimethylpiperazin-1-yl)-3-(2-methylphenyl)butan-1-one
CID 119564314
3-methyl-1-[4-(methylaminomethyl)piperidin-1-yl]pentan-1-one
CID 114875598
(3R)-3-(2-methylphenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 124591145
2-(2,3-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 138623960

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylaminomethyl)piperidin-1-yl]-3-(2-methylphenyl)butan-1-one;hydrochloride?
The IUPAC name of 1-[4-(methylaminomethyl)piperidin-1-yl]-3-(2-methylphenyl)butan-1-one;hydrochloride (CID 119543597) is 1-[4-(methylaminomethyl)piperidin-1-yl]-3-(2-methylphenyl)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(methylaminomethyl)piperidin-1-yl]-3-(2-methylphenyl)butan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(methylaminomethyl)piperidin-1-yl]-3-(2-methylphenyl)butan-1-one;hydrochloride is CNCC1CCN(C(=O)CC(C)c2ccccc2C)CC1.Cl.
What is the InChIKey of 1-[4-(methylaminomethyl)piperidin-1-yl]-3-(2-methylphenyl)butan-1-one;hydrochloride?
The InChIKey is HDZRNXIAWLXFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O.ClH/c1-14-6-4-5-7-17(14)15(2)12-18(21)20-10-8-16(9-11-20)13-19-3;/h4-7,15-16,19H,8-13H2,1-3H3;1H.
What are the key properties of 1-[4-(methylaminomethyl)piperidin-1-yl]-3-(2-methylphenyl)butan-1-one;hydrochloride?
1-[4-(methylaminomethyl)piperidin-1-yl]-3-(2-methylphenyl)butan-1-one;hydrochloride has a molecular weight of 324.90 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylaminomethyl)piperidin-1-yl]-3-(2-methylphenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 119543597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).