1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-3-(3-methylphenyl)propan-1-one

C17H26N2O — CID 103441076

IUPAC1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-3-(3-methylphenyl)propan-1-one
SMILESCc1cccc(CCC(=O)N2CCC(C)CC2CN)c1
InChIInChI=1S/C17H26N2O/c1-13-4-3-5-15(10-13)6-7-17(20)19-9-8-14(2)11-16(19)12-18/h3-5,10,14,16H,6-9,11-12,18H2,1-2H3
InChIKeyMPQPLFGNWZUEMJ-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.51
Rot. Bonds4

About 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-3-(3-methylphenyl)propan-1-one

1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-3-(3-methylphenyl)propan-1-one (PubChem CID 103441076) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-3-(3-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-3-(3-methylphenyl)propan-1-one
PubChem CID103441076
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-3-(3-methylphenyl)propan-1-one
SMILESCc1cccc(CCC(=O)N2CCC(C)CC2CN)c1
InChIInChI=1S/C17H26N2O/c1-13-4-3-5-15(10-13)6-7-17(20)19-9-8-14(2)11-16(19)12-18/h3-5,10,14,16H,6-9,11-12,18H2,1-2H3
InChIKeyMPQPLFGNWZUEMJ-UHFFFAOYSA-N
XLogP2.51
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 62366943
1-[2-(aminomethyl)azepan-1-yl]-3-(3-methylphenyl)propan-1-one
CID 116639940
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 103441123
1-[2-(chloromethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 55187996
1-[2-(aminomethyl)azepan-1-yl]-2-(3-methylphenyl)ethanone
CID 116639946
4-methyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 114421768
3-(3-methylphenyl)-1-(2-methyl-1,3-thiazolidin-3-yl)propan-1-one
CID 122331753
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 80676752
[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 103441015
(2R)-1-[3-(3-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922373
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(3-methylphenyl)propan-1-one
CID 62366418
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-methylpentan-1-one
CID 103440808

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-3-(3-methylphenyl)propan-1-one?
The IUPAC name of 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-3-(3-methylphenyl)propan-1-one (CID 103441076) is 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-3-(3-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-3-(3-methylphenyl)propan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-3-(3-methylphenyl)propan-1-one is Cc1cccc(CCC(=O)N2CCC(C)CC2CN)c1.
What is the InChIKey of 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-3-(3-methylphenyl)propan-1-one?
The InChIKey is MPQPLFGNWZUEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-13-4-3-5-15(10-13)6-7-17(20)19-9-8-14(2)11-16(19)12-18/h3-5,10,14,16H,6-9,11-12,18H2,1-2H3.
What are the key properties of 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-3-(3-methylphenyl)propan-1-one?
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-3-(3-methylphenyl)propan-1-one has a molecular weight of 274.41 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-3-(3-methylphenyl)propan-1-one is sourced from PubChem (CID 103441076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).