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

C16H26N2O2S — CID 79613286

IUPACN-[(1-methylsulfonylpiperidin-3-yl)methyl]-4-propylaniline
SMILESCCCc1ccc(NCC2CCCN(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C16H26N2O2S/c1-3-5-14-7-9-16(10-8-14)17-12-15-6-4-11-18(13-15)21(2,19)20/h7-10,15,17H,3-6,11-13H2,1-2H3
InChIKeyLQQGYQRDDLTRSE-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.72
Rot. Bonds6

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

N-[(1-methylsulfonylpiperidin-3-yl)methyl]-4-propylaniline (PubChem CID 79613286) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is N-[(1-methylsulfonylpiperidin-3-yl)methyl]-4-propylaniline.

Molecular Properties

Compound NameN-[(1-methylsulfonylpiperidin-3-yl)methyl]-4-propylaniline
PubChem CID79613286
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC NameN-[(1-methylsulfonylpiperidin-3-yl)methyl]-4-propylaniline
SMILESCCCc1ccc(NCC2CCCN(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C16H26N2O2S/c1-3-5-14-7-9-16(10-8-14)17-12-15-6-4-11-18(13-15)21(2,19)20/h7-10,15,17H,3-6,11-13H2,1-2H3
InChIKeyLQQGYQRDDLTRSE-UHFFFAOYSA-N
XLogP2.72
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1-methylsulfonylpiperidin-3-yl)methyl]-4-propylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-chloroethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79619930
4-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79605512
4-methoxy-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79610681
3-(chloromethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79622479
3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 104777744
3-(methoxymethyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79610673
4-fluoro-3-methoxy-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 114839567
N-[(1-methylpiperidin-3-yl)methyl]-4-pentylaniline
CID 62654693
3-bromo-5-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 107583152
N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63878581
N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604875
N-[[4-(chloromethyl)phenyl]methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 107232938

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylsulfonylpiperidin-3-yl)methyl]-4-propylaniline?
The IUPAC name of N-[(1-methylsulfonylpiperidin-3-yl)methyl]-4-propylaniline (CID 79613286) is N-[(1-methylsulfonylpiperidin-3-yl)methyl]-4-propylaniline.
What is the SMILES notation for N-[(1-methylsulfonylpiperidin-3-yl)methyl]-4-propylaniline?
The canonical SMILES for N-[(1-methylsulfonylpiperidin-3-yl)methyl]-4-propylaniline is CCCc1ccc(NCC2CCCN(S(C)(=O)=O)C2)cc1.
What is the InChIKey of N-[(1-methylsulfonylpiperidin-3-yl)methyl]-4-propylaniline?
The InChIKey is LQQGYQRDDLTRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-3-5-14-7-9-16(10-8-14)17-12-15-6-4-11-18(13-15)21(2,19)20/h7-10,15,17H,3-6,11-13H2,1-2H3.
What are the key properties of N-[(1-methylsulfonylpiperidin-3-yl)methyl]-4-propylaniline?
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-4-propylaniline has a molecular weight of 310.46 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylsulfonylpiperidin-3-yl)methyl]-4-propylaniline is sourced from PubChem (CID 79613286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).