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

C15H24N2O3S — CID 79610681

IUPAC4-methoxy-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
SMILESCOc1ccc(NCC2CCCN(S(C)(=O)=O)C2)cc1C
InChIInChI=1S/C15H24N2O3S/c1-12-9-14(6-7-15(12)20-2)16-10-13-5-4-8-17(11-13)21(3,18)19/h6-7,9,13,16H,4-5,8,10-11H2,1-3H3
InChIKeyYBPPEANJNBTYGE-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.09
Rot. Bonds5

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

4-methoxy-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline (PubChem CID 79610681) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 4-methoxy-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-methoxy-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
PubChem CID79610681
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name4-methoxy-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
SMILESCOc1ccc(NCC2CCCN(S(C)(=O)=O)C2)cc1C
InChIInChI=1S/C15H24N2O3S/c1-12-9-14(6-7-15(12)20-2)16-10-13-5-4-8-17(11-13)21(3,18)19/h6-7,9,13,16H,4-5,8,10-11H2,1-3H3
InChIKeyYBPPEANJNBTYGE-UHFFFAOYSA-N
XLogP2.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-methoxy-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 114839567
4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79605512
3-(methoxymethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79610673
3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 104777744
3-bromo-5-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 107583152
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-chloro-4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 55100033
N-(cyclohex-3-en-1-ylmethyl)-4-methoxy-3-methylaniline
CID 61059642
3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79612603
3-[(5-bromo-2-methylphenoxy)methyl]-1-methylsulfonylpiperidine
CID 107284258

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
The IUPAC name of 4-methoxy-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline (CID 79610681) is 4-methoxy-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline.
What is the SMILES notation for 4-methoxy-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
The canonical SMILES for 4-methoxy-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline is COc1ccc(NCC2CCCN(S(C)(=O)=O)C2)cc1C.
What is the InChIKey of 4-methoxy-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
The InChIKey is YBPPEANJNBTYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-12-9-14(6-7-15(12)20-2)16-10-13-5-4-8-17(11-13)21(3,18)19/h6-7,9,13,16H,4-5,8,10-11H2,1-3H3.
What are the key properties of 4-methoxy-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline?
4-methoxy-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline has a molecular weight of 312.44 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline is sourced from PubChem (CID 79610681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).