2-[(4-chlorophenyl)methyl]-N-ethyl-4-methylsulfonylbutan-1-amine

C14H22ClNO2S — CID 62514170

IUPAC2-[(4-chlorophenyl)methyl]-N-ethyl-4-methylsulfonylbutan-1-amine
SMILESCCNCC(CCS(C)(=O)=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClNO2S/c1-3-16-11-13(8-9-19(2,17)18)10-12-4-6-14(15)7-5-12/h4-7,13,16H,3,8-11H2,1-2H3
InChIKeyWKZJVKDXGBSUSA-UHFFFAOYSA-N
MW303.85 g/mol
LogP2.54
Rot. Bonds8

About 2-[(4-chlorophenyl)methyl]-N-ethyl-4-methylsulfonylbutan-1-amine

2-[(4-chlorophenyl)methyl]-N-ethyl-4-methylsulfonylbutan-1-amine (PubChem CID 62514170) has the molecular formula C14H22ClNO2S and a molecular weight of 303.85 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-N-ethyl-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-N-ethyl-4-methylsulfonylbutan-1-amine
PubChem CID62514170
Molecular FormulaC14H22ClNO2S
Molecular Weight303.85 g/mol
Exact Mass303.11
IUPAC Name2-[(4-chlorophenyl)methyl]-N-ethyl-4-methylsulfonylbutan-1-amine
SMILESCCNCC(CCS(C)(=O)=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClNO2S/c1-3-16-11-13(8-9-19(2,17)18)10-12-4-6-14(15)7-5-12/h4-7,13,16H,3,8-11H2,1-2H3
InChIKeyWKZJVKDXGBSUSA-UHFFFAOYSA-N
XLogP2.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.85
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-3-(4-chlorophenyl)-N-ethylpropan-1-amine
CID 63496180
2-[(4-chlorophenyl)methyl]-N-ethyl-5-methoxypentan-1-amine
CID 55083300
2-[(4-chlorophenyl)methyl]-4-ethylsulfonyl-N-propan-2-ylbutan-1-amine
CID 62515746
2-[(4-chlorophenyl)methyl]-5-ethoxy-N-ethylpentan-1-amine
CID 65180803
2-[(3-bromophenyl)methyl]-N-ethyl-5-methylsulfonylpentan-1-amine
CID 63196166
N-[(4-chlorophenyl)methyl]-1-(ethylamino)propane-2-sulfonamide
CID 106023482
2-[(4-chlorophenyl)methyl]-4-propylsulfonylbutan-1-ol
CID 106734361
N-ethyl-4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-amine
CID 62516449
N-ethyl-2-[(4-iodophenyl)methyl]pentan-1-amine
CID 65488916
4-ethylsulfonyl-2-[(4-methylphenyl)methyl]-N-propylbutan-1-amine
CID 62515732
2-[(4-chloro-3-fluorophenyl)methyl]-N-ethylpentan-1-amine
CID 107897120
2-(2-chlorophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 79449274

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-N-ethyl-4-methylsulfonylbutan-1-amine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-N-ethyl-4-methylsulfonylbutan-1-amine (CID 62514170) is 2-[(4-chlorophenyl)methyl]-N-ethyl-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-N-ethyl-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-N-ethyl-4-methylsulfonylbutan-1-amine is CCNCC(CCS(C)(=O)=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-N-ethyl-4-methylsulfonylbutan-1-amine?
The InChIKey is WKZJVKDXGBSUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S/c1-3-16-11-13(8-9-19(2,17)18)10-12-4-6-14(15)7-5-12/h4-7,13,16H,3,8-11H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-N-ethyl-4-methylsulfonylbutan-1-amine?
2-[(4-chlorophenyl)methyl]-N-ethyl-4-methylsulfonylbutan-1-amine has a molecular weight of 303.85 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-N-ethyl-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 62514170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).