1-(4-methylsulfonylphenyl)-N-(oxolan-3-ylmethyl)ethanamine

C14H21NO3S — CID 54931797

IUPAC1-(4-methylsulfonylphenyl)-N-(oxolan-3-ylmethyl)ethanamine
SMILESCC(NCC1CCOC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H21NO3S/c1-11(15-9-12-7-8-18-10-12)13-3-5-14(6-4-13)19(2,16)17/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeyJUGSNIMIOVIMKH-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.78
Rot. Bonds5

About 1-(4-methylsulfonylphenyl)-N-(oxolan-3-ylmethyl)ethanamine

1-(4-methylsulfonylphenyl)-N-(oxolan-3-ylmethyl)ethanamine (PubChem CID 54931797) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 1-(4-methylsulfonylphenyl)-N-(oxolan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(4-methylsulfonylphenyl)-N-(oxolan-3-ylmethyl)ethanamine
PubChem CID54931797
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name1-(4-methylsulfonylphenyl)-N-(oxolan-3-ylmethyl)ethanamine
SMILESCC(NCC1CCOC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H21NO3S/c1-11(15-9-12-7-8-18-10-12)13-3-5-14(6-4-13)19(2,16)17/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeyJUGSNIMIOVIMKH-UHFFFAOYSA-N
XLogP1.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 43202343
1-(4-tert-butylphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 43674130
(1R)-1-(4-methoxyphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 81370808
N-[1-(4-methylsulfonylphenyl)ethyl]oxan-4-amine
CID 43609832
(1R)-N-(oxolan-3-ylmethyl)-1-pyridin-4-ylethanamine
CID 81406305
N-(oxolan-3-ylmethyl)-1-(4-propylphenyl)ethanamine
CID 54931937
1-(4-methylsulfonylphenyl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107165823
1-(4-methylsulfonylphenyl)-2-(oxan-3-ylmethylamino)ethanol
CID 61019335
1-[[(3S)-oxolan-3-yl]methyl]-3-[(1S)-1-(4-sulfamoylphenyl)ethyl]urea
CID 97088481
1-(6-chloro-3-pyridinyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 115776721
(1R)-1-(4-bromophenyl)-N-(oxan-3-ylmethyl)ethanamine
CID 81354216
1-(4-methylsulfonylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80595105

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylphenyl)-N-(oxolan-3-ylmethyl)ethanamine?
The IUPAC name of 1-(4-methylsulfonylphenyl)-N-(oxolan-3-ylmethyl)ethanamine (CID 54931797) is 1-(4-methylsulfonylphenyl)-N-(oxolan-3-ylmethyl)ethanamine.
What is the SMILES notation for 1-(4-methylsulfonylphenyl)-N-(oxolan-3-ylmethyl)ethanamine?
The canonical SMILES for 1-(4-methylsulfonylphenyl)-N-(oxolan-3-ylmethyl)ethanamine is CC(NCC1CCOC1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(4-methylsulfonylphenyl)-N-(oxolan-3-ylmethyl)ethanamine?
The InChIKey is JUGSNIMIOVIMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-11(15-9-12-7-8-18-10-12)13-3-5-14(6-4-13)19(2,16)17/h3-6,11-12,15H,7-10H2,1-2H3.
What are the key properties of 1-(4-methylsulfonylphenyl)-N-(oxolan-3-ylmethyl)ethanamine?
1-(4-methylsulfonylphenyl)-N-(oxolan-3-ylmethyl)ethanamine has a molecular weight of 283.39 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylphenyl)-N-(oxolan-3-ylmethyl)ethanamine is sourced from PubChem (CID 54931797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).