1-[4-ethoxy-3-(pentylsulfonylmethyl)phenyl]ethanamine

C16H27NO3S — CID 107758628

IUPAC1-[4-ethoxy-3-(pentylsulfonylmethyl)phenyl]ethanamine
SMILESCCCCCS(=O)(=O)Cc1cc(C(C)N)ccc1OCC
InChIInChI=1S/C16H27NO3S/c1-4-6-7-10-21(18,19)12-15-11-14(13(3)17)8-9-16(15)20-5-2/h8-9,11,13H,4-7,10,12,17H2,1-3H3
InChIKeyMFCCUEOUGHQNTO-UHFFFAOYSA-N
MW313.46 g/mol
LogP3.21
Rot. Bonds9

About 1-[4-ethoxy-3-(pentylsulfonylmethyl)phenyl]ethanamine

1-[4-ethoxy-3-(pentylsulfonylmethyl)phenyl]ethanamine (PubChem CID 107758628) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 1-[4-ethoxy-3-(pentylsulfonylmethyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-ethoxy-3-(pentylsulfonylmethyl)phenyl]ethanamine
PubChem CID107758628
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name1-[4-ethoxy-3-(pentylsulfonylmethyl)phenyl]ethanamine
SMILESCCCCCS(=O)(=O)Cc1cc(C(C)N)ccc1OCC
InChIInChI=1S/C16H27NO3S/c1-4-6-7-10-21(18,19)12-15-11-14(13(3)17)8-9-16(15)20-5-2/h8-9,11,13H,4-7,10,12,17H2,1-3H3
InChIKeyMFCCUEOUGHQNTO-UHFFFAOYSA-N
XLogP3.21
TPSA69.39 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 ≤ 53.21
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

1-[4-ethoxy-3-(2-methylbutylsulfonylmethyl)phenyl]ethanamine
CID 107759746
1-[4-methoxy-3-(pentylsulfonylmethyl)phenyl]-N-methylethanamine
CID 107758662
1-[3-(butylsulfinylmethyl)-4-ethoxyphenyl]ethanamine
CID 64656167
1-[4-ethoxy-3-(ethoxymethyl)phenyl]ethanamine
CID 60861720
4-ethoxy-3-(3-methylbutylsulfonylmethyl)aniline
CID 107751673
ethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate
CID 64674783
1-(4-ethoxy-3-methylphenyl)ethanamine
CID 15594750
1-[4-ethoxy-3-[[2-ethoxyethyl(methyl)amino]methyl]phenyl]ethanamine
CID 81058535
1-[4-ethoxy-3-(2-methylpentoxymethyl)phenyl]ethanamine
CID 103283395
(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913
1-[4-ethoxy-3-(3-methylbutylsulfanylmethyl)phenyl]ethanamine
CID 107764224
(1R)-1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 171210806

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-(pentylsulfonylmethyl)phenyl]ethanamine?
The IUPAC name of 1-[4-ethoxy-3-(pentylsulfonylmethyl)phenyl]ethanamine (CID 107758628) is 1-[4-ethoxy-3-(pentylsulfonylmethyl)phenyl]ethanamine.
What is the SMILES notation for 1-[4-ethoxy-3-(pentylsulfonylmethyl)phenyl]ethanamine?
The canonical SMILES for 1-[4-ethoxy-3-(pentylsulfonylmethyl)phenyl]ethanamine is CCCCCS(=O)(=O)Cc1cc(C(C)N)ccc1OCC.
What is the InChIKey of 1-[4-ethoxy-3-(pentylsulfonylmethyl)phenyl]ethanamine?
The InChIKey is MFCCUEOUGHQNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-4-6-7-10-21(18,19)12-15-11-14(13(3)17)8-9-16(15)20-5-2/h8-9,11,13H,4-7,10,12,17H2,1-3H3.
What are the key properties of 1-[4-ethoxy-3-(pentylsulfonylmethyl)phenyl]ethanamine?
1-[4-ethoxy-3-(pentylsulfonylmethyl)phenyl]ethanamine has a molecular weight of 313.46 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-(pentylsulfonylmethyl)phenyl]ethanamine is sourced from PubChem (CID 107758628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).