1-[4-methoxy-3-(pentylsulfonylmethyl)phenyl]-N-methylethanamine

C16H27NO3S — CID 107758662

IUPAC1-[4-methoxy-3-(pentylsulfonylmethyl)phenyl]-N-methylethanamine
SMILESCCCCCS(=O)(=O)Cc1cc(C(C)NC)ccc1OC
InChIInChI=1S/C16H27NO3S/c1-5-6-7-10-21(18,19)12-15-11-14(13(2)17-3)8-9-16(15)20-4/h8-9,11,13,17H,5-7,10,12H2,1-4H3
InChIKeyWRTPVBNYTOKRCD-UHFFFAOYSA-N
MW313.46 g/mol
LogP3.08
Rot. Bonds9

About 1-[4-methoxy-3-(pentylsulfonylmethyl)phenyl]-N-methylethanamine

1-[4-methoxy-3-(pentylsulfonylmethyl)phenyl]-N-methylethanamine (PubChem CID 107758662) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 1-[4-methoxy-3-(pentylsulfonylmethyl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-methoxy-3-(pentylsulfonylmethyl)phenyl]-N-methylethanamine
PubChem CID107758662
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name1-[4-methoxy-3-(pentylsulfonylmethyl)phenyl]-N-methylethanamine
SMILESCCCCCS(=O)(=O)Cc1cc(C(C)NC)ccc1OC
InChIInChI=1S/C16H27NO3S/c1-5-6-7-10-21(18,19)12-15-11-14(13(2)17-3)8-9-16(15)20-4/h8-9,11,13,17H,5-7,10,12H2,1-4H3
InChIKeyWRTPVBNYTOKRCD-UHFFFAOYSA-N
XLogP3.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-1-[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]ethanamine
CID 64647101
1-[4-ethoxy-3-(pentylsulfonylmethyl)phenyl]ethanamine
CID 107758628
1-(4-butoxy-3-methoxyphenyl)-N-methylethanamine
CID 43279392
N-ethyl-1-[4-methoxy-3-(methylsulfonylmethyl)phenyl]ethanamine
CID 55112329
1-[3-(ethylsulfinylmethyl)-4-methoxyphenyl]-N-methylethanamine
CID 64651086
[4-methoxy-3-(propylsulfonylmethyl)phenyl]methanamine
CID 64646888
4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline
CID 107751659
ethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate
CID 64674783
N-ethyl-1-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]ethanamine
CID 107763041
1-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]-N-methylethanamine
CID 106722519
1-(3-chloro-4-hexoxyphenyl)-N-methylethanamine
CID 55222844
4-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline
CID 63855745

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(pentylsulfonylmethyl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-methoxy-3-(pentylsulfonylmethyl)phenyl]-N-methylethanamine (CID 107758662) is 1-[4-methoxy-3-(pentylsulfonylmethyl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-methoxy-3-(pentylsulfonylmethyl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-methoxy-3-(pentylsulfonylmethyl)phenyl]-N-methylethanamine is CCCCCS(=O)(=O)Cc1cc(C(C)NC)ccc1OC.
What is the InChIKey of 1-[4-methoxy-3-(pentylsulfonylmethyl)phenyl]-N-methylethanamine?
The InChIKey is WRTPVBNYTOKRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-5-6-7-10-21(18,19)12-15-11-14(13(2)17-3)8-9-16(15)20-4/h8-9,11,13,17H,5-7,10,12H2,1-4H3.
What are the key properties of 1-[4-methoxy-3-(pentylsulfonylmethyl)phenyl]-N-methylethanamine?
1-[4-methoxy-3-(pentylsulfonylmethyl)phenyl]-N-methylethanamine has a molecular weight of 313.46 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(pentylsulfonylmethyl)phenyl]-N-methylethanamine is sourced from PubChem (CID 107758662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).