N-[(4-methylsulfonylphenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine

C15H23NO3S — CID 56706652

IUPACN-[(4-methylsulfonylphenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
SMILESCCN(Cc1ccc(S(C)(=O)=O)cc1)CC1CCCO1
InChIInChI=1S/C15H23NO3S/c1-3-16(12-14-5-4-10-19-14)11-13-6-8-15(9-7-13)20(2,17)18/h6-9,14H,3-5,10-12H2,1-2H3
InChIKeyQVZIPPFHSHULAP-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.09
Rot. Bonds6

About N-[(4-methylsulfonylphenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine

N-[(4-methylsulfonylphenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine (PubChem CID 56706652) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is N-[(4-methylsulfonylphenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-[(4-methylsulfonylphenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
PubChem CID56706652
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC NameN-[(4-methylsulfonylphenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine
SMILESCCN(Cc1ccc(S(C)(=O)=O)cc1)CC1CCCO1
InChIInChI=1S/C15H23NO3S/c1-3-16(12-14-5-4-10-19-14)11-13-6-8-15(9-7-13)20(2,17)18/h6-9,14H,3-5,10-12H2,1-2H3
InChIKeyQVZIPPFHSHULAP-UHFFFAOYSA-N
XLogP2.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine?
The IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine (CID 56706652) is N-[(4-methylsulfonylphenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine.
What is the SMILES notation for N-[(4-methylsulfonylphenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine?
The canonical SMILES for N-[(4-methylsulfonylphenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine is CCN(Cc1ccc(S(C)(=O)=O)cc1)CC1CCCO1.
What is the InChIKey of N-[(4-methylsulfonylphenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine?
The InChIKey is QVZIPPFHSHULAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-3-16(12-14-5-4-10-19-14)11-13-6-8-15(9-7-13)20(2,17)18/h6-9,14H,3-5,10-12H2,1-2H3.
What are the key properties of N-[(4-methylsulfonylphenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine?
N-[(4-methylsulfonylphenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine has a molecular weight of 297.42 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfonylphenyl)methyl]-N-(oxolan-2-ylmethyl)ethanamine is sourced from PubChem (CID 56706652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).