1-[4-(aminomethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone

C16H24N2O — CID 62538155

IUPAC1-[4-(aminomethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCC(CN)CC2)cc1C
InChIInChI=1S/C16H24N2O/c1-12-3-4-15(9-13(12)2)10-16(19)18-7-5-14(11-17)6-8-18/h3-4,9,14H,5-8,10-11,17H2,1-2H3
InChIKeyNERVVPPQTYDZKD-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.04
Rot. Bonds3

About 1-[4-(aminomethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone

1-[4-(aminomethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone (PubChem CID 62538155) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-[4-(aminomethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(aminomethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
PubChem CID62538155
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name1-[4-(aminomethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(CC(=O)N2CCC(CN)CC2)cc1C
InChIInChI=1S/C16H24N2O/c1-12-3-4-15(9-13(12)2)10-16(19)18-7-5-14(11-17)6-8-18/h3-4,9,14H,5-8,10-11,17H2,1-2H3
InChIKeyNERVVPPQTYDZKD-UHFFFAOYSA-N
XLogP2.04
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dimethylphenyl)-1-(3-ethyl-4-hydroxypiperidin-1-yl)ethanone
CID 114509955
1-[4-(1-chloroethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 106838762
1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110799856
[4-(aminomethyl)piperidin-1-yl]-(3,4-dimethylphenyl)methanone
CID 28706771
2-[4-(aminomethyl)phenyl]-1-(4-ethylpiperidin-1-yl)ethanone
CID 63591376
2-(3,4-dimethylphenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110766864
2-(3,4-dimethylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 63107174
2-(3,4-dimethylphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 60654838
1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 55220018
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517329
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 95365649
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 55146937

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone?
The IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone (CID 62538155) is 1-[4-(aminomethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone.
What is the SMILES notation for 1-[4-(aminomethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone?
The canonical SMILES for 1-[4-(aminomethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone is Cc1ccc(CC(=O)N2CCC(CN)CC2)cc1C.
What is the InChIKey of 1-[4-(aminomethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone?
The InChIKey is NERVVPPQTYDZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-12-3-4-15(9-13(12)2)10-16(19)18-7-5-14(11-17)6-8-18/h3-4,9,14H,5-8,10-11,17H2,1-2H3.
What are the key properties of 1-[4-(aminomethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone?
1-[4-(aminomethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone has a molecular weight of 260.38 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone is sourced from PubChem (CID 62538155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).