3-bromo-5-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline

C14H21BrN2O2S — CID 107583152

IUPAC3-bromo-5-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
SMILESCc1cc(Br)cc(NCC2CCCN(S(C)(=O)=O)C2)c1
InChIInChI=1S/C14H21BrN2O2S/c1-11-6-13(15)8-14(7-11)16-9-12-4-3-5-17(10-12)20(2,18)19/h6-8,12,16H,3-5,9-10H2,1-2H3
InChIKeyDALRJFAUOHUIMS-UHFFFAOYSA-N
MW361.31 g/mol
LogP2.84
Rot. Bonds4

About 3-bromo-5-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline

3-bromo-5-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline (PubChem CID 107583152) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 3-bromo-5-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
PubChem CID107583152
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC Name3-bromo-5-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
SMILESCc1cc(Br)cc(NCC2CCCN(S(C)(=O)=O)C2)c1
InChIInChI=1S/C14H21BrN2O2S/c1-11-6-13(15)8-14(7-11)16-9-12-4-3-5-17(10-12)20(2,18)19/h6-8,12,16H,3-5,9-10H2,1-2H3
InChIKeyDALRJFAUOHUIMS-UHFFFAOYSA-N
XLogP2.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 52.84
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-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 104777744
4-methoxy-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79610681
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-4-propylaniline
CID 79613286
3-(chloromethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79622479
4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79619930
3-(methoxymethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79610673
4-fluoro-3-methoxy-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 114839567
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
3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79612603
1-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazol-3-amine
CID 79778965

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
The IUPAC name of 3-bromo-5-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline (CID 107583152) is 3-bromo-5-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
The canonical SMILES for 3-bromo-5-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline is Cc1cc(Br)cc(NCC2CCCN(S(C)(=O)=O)C2)c1.
What is the InChIKey of 3-bromo-5-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
The InChIKey is DALRJFAUOHUIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-11-6-13(15)8-14(7-11)16-9-12-4-3-5-17(10-12)20(2,18)19/h6-8,12,16H,3-5,9-10H2,1-2H3.
What are the key properties of 3-bromo-5-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
3-bromo-5-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline has a molecular weight of 361.31 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline is sourced from PubChem (CID 107583152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).