N-(2-methoxyethyl)-2-[(4-methylphenyl)methyl]-4-methylsulfonylbutan-1-amine

C16H27NO3S — CID 62719046

IUPACN-(2-methoxyethyl)-2-[(4-methylphenyl)methyl]-4-methylsulfonylbutan-1-amine
SMILESCOCCNCC(CCS(C)(=O)=O)Cc1ccc(C)cc1
InChIInChI=1S/C16H27NO3S/c1-14-4-6-15(7-5-14)12-16(8-11-21(3,18)19)13-17-9-10-20-2/h4-7,16-17H,8-13H2,1-3H3
InChIKeyBVYFGYMUFHHVLW-UHFFFAOYSA-N
MW313.46 g/mol
LogP1.82
Rot. Bonds10

About N-(2-methoxyethyl)-2-[(4-methylphenyl)methyl]-4-methylsulfonylbutan-1-amine

N-(2-methoxyethyl)-2-[(4-methylphenyl)methyl]-4-methylsulfonylbutan-1-amine (PubChem CID 62719046) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[(4-methylphenyl)methyl]-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[(4-methylphenyl)methyl]-4-methylsulfonylbutan-1-amine
PubChem CID62719046
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC NameN-(2-methoxyethyl)-2-[(4-methylphenyl)methyl]-4-methylsulfonylbutan-1-amine
SMILESCOCCNCC(CCS(C)(=O)=O)Cc1ccc(C)cc1
InChIInChI=1S/C16H27NO3S/c1-14-4-6-15(7-5-14)12-16(8-11-21(3,18)19)13-17-9-10-20-2/h4-7,16-17H,8-13H2,1-3H3
InChIKeyBVYFGYMUFHHVLW-UHFFFAOYSA-N
XLogP1.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 51.82
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-((1-(2-methoxyethyl)piperidin-4-yl)methyl)-2-phenylethanesulfonamide
CID 16887640
N-((1-(2-methoxyethyl)piperidin-4-yl)methyl)-1-phenylmethanesulfonamide
CID 16887668
N-[2-(4-methylphenyl)propyl]-3-methylsulfonylpropanamide
CID 72007181
2-benzyl-N-(1-methylsulfonylpropan-2-yl)cyclohexan-1-amine
CID 75471731
N-tert-butyl-2-[(4-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine
CID 62514338
2-[(4-fluorophenyl)methyl]-N-methyl-4-methylsulfonylbutan-1-amine
CID 62514693
2-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine
CID 62514698
2-[(4-fluorophenyl)methyl]-4-methylsulfonyl-N-propylbutan-1-amine
CID 62514871
4-ethylsulfonyl-2-[(4-fluorophenyl)methyl]-N-propylbutan-1-amine
CID 62515046
N-ethyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine
CID 62515080
N-ethyl-4-ethylsulfonyl-2-[(3-fluorophenyl)methyl]butan-1-amine
CID 62515247
N-tert-butyl-2-[(3-fluorophenyl)methyl]-4-methylsulfonylbutan-1-amine
CID 62515421

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[(4-methylphenyl)methyl]-4-methylsulfonylbutan-1-amine?
The IUPAC name of N-(2-methoxyethyl)-2-[(4-methylphenyl)methyl]-4-methylsulfonylbutan-1-amine (CID 62719046) is N-(2-methoxyethyl)-2-[(4-methylphenyl)methyl]-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for N-(2-methoxyethyl)-2-[(4-methylphenyl)methyl]-4-methylsulfonylbutan-1-amine?
The canonical SMILES for N-(2-methoxyethyl)-2-[(4-methylphenyl)methyl]-4-methylsulfonylbutan-1-amine is COCCNCC(CCS(C)(=O)=O)Cc1ccc(C)cc1.
What is the InChIKey of N-(2-methoxyethyl)-2-[(4-methylphenyl)methyl]-4-methylsulfonylbutan-1-amine?
The InChIKey is BVYFGYMUFHHVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-14-4-6-15(7-5-14)12-16(8-11-21(3,18)19)13-17-9-10-20-2/h4-7,16-17H,8-13H2,1-3H3.
What are the key properties of N-(2-methoxyethyl)-2-[(4-methylphenyl)methyl]-4-methylsulfonylbutan-1-amine?
N-(2-methoxyethyl)-2-[(4-methylphenyl)methyl]-4-methylsulfonylbutan-1-amine has a molecular weight of 313.46 g/mol, XLogP of 1.82, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[(4-methylphenyl)methyl]-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 62719046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).