2-(3-methylphenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-2-amine

C17H28N2O2S — CID 75443056

IUPAC2-(3-methylphenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-2-amine
SMILESCc1cccc(C(C)(C)NCC2CCCN(S(C)(=O)=O)C2)c1
InChIInChI=1S/C17H28N2O2S/c1-14-7-5-9-16(11-14)17(2,3)18-12-15-8-6-10-19(13-15)22(4,20)21/h5,7,9,11,15,18H,6,8,10,12-13H2,1-4H3
InChIKeyKMDPSKNWXBNILT-UHFFFAOYSA-N
MW324.49 g/mol
LogP2.49
Rot. Bonds5

About 2-(3-methylphenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-2-amine

2-(3-methylphenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-2-amine (PubChem CID 75443056) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 2-(3-methylphenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name2-(3-methylphenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-2-amine
PubChem CID75443056
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name2-(3-methylphenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-2-amine
SMILESCc1cccc(C(C)(C)NCC2CCCN(S(C)(=O)=O)C2)c1
InChIInChI=1S/C17H28N2O2S/c1-14-7-5-9-16(11-14)17(2,3)18-12-15-8-6-10-19(13-15)22(4,20)21/h5,7,9,11,15,18H,6,8,10,12-13H2,1-4H3
InChIKeyKMDPSKNWXBNILT-UHFFFAOYSA-N
XLogP2.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79605512
3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]pentan-3-amine
CID 103746760
3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79612603
3-bromo-5-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 107583152
3-(chloromethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79622479
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)methanamine;hydrochloride
CID 119961049
N-[[1-(3-methylphenyl)sulfonylpiperidin-3-yl]methyl]propan-2-amine
CID 63241431
3-(methoxymethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79610673
1-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-3-amine
CID 79778965
4-methoxy-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79610681
1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 79610680
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-2-amine?
The IUPAC name of 2-(3-methylphenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-2-amine (CID 75443056) is 2-(3-methylphenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-2-amine.
What is the SMILES notation for 2-(3-methylphenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-2-amine?
The canonical SMILES for 2-(3-methylphenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-2-amine is Cc1cccc(C(C)(C)NCC2CCCN(S(C)(=O)=O)C2)c1.
What is the InChIKey of 2-(3-methylphenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-2-amine?
The InChIKey is KMDPSKNWXBNILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-14-7-5-9-16(11-14)17(2,3)18-12-15-8-6-10-19(13-15)22(4,20)21/h5,7,9,11,15,18H,6,8,10,12-13H2,1-4H3.
What are the key properties of 2-(3-methylphenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-2-amine?
2-(3-methylphenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-2-amine has a molecular weight of 324.49 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-2-amine is sourced from PubChem (CID 75443056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).