4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline

C14H22N2O2S — CID 79605512

IUPAC4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
SMILESCc1ccc(NCC2CCCN(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C14H22N2O2S/c1-12-5-7-14(8-6-12)15-10-13-4-3-9-16(11-13)19(2,17)18/h5-8,13,15H,3-4,9-11H2,1-2H3
InChIKeyPKVKYWVHUXMEJI-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.08
Rot. Bonds4

About 4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline

4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline (PubChem CID 79605512) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
PubChem CID79605512
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
SMILESCc1ccc(NCC2CCCN(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C14H22N2O2S/c1-12-5-7-14(8-6-12)15-10-13-4-3-9-16(11-13)19(2,17)18/h5-8,13,15H,3-4,9-11H2,1-2H3
InChIKeyPKVKYWVHUXMEJI-UHFFFAOYSA-N
XLogP2.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-methylsulfonylpiperidin-3-yl)methyl]-4-propylaniline
CID 79613286
4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79619930
3-bromo-5-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 107583152
4-methoxy-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79610681
3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 104777744
4-fluoro-3-methoxy-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 114839567
3-(chloromethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79622479
3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79612603
3-(methoxymethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79610673
1-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-3-amine
CID 79778965
2-(3-methylphenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-2-amine
CID 75443056
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)methanamine;hydrochloride
CID 119961049

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
The IUPAC name of 4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline (CID 79605512) is 4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline.
What is the SMILES notation for 4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
The canonical SMILES for 4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline is Cc1ccc(NCC2CCCN(S(C)(=O)=O)C2)cc1.
What is the InChIKey of 4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
The InChIKey is PKVKYWVHUXMEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-12-5-7-14(8-6-12)15-10-13-4-3-9-16(11-13)19(2,17)18/h5-8,13,15H,3-4,9-11H2,1-2H3.
What are the key properties of 4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline has a molecular weight of 282.41 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline is sourced from PubChem (CID 79605512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).