1-(5-chloro-2-methoxyphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine

C14H22ClNO3S — CID 115844824

IUPAC1-(5-chloro-2-methoxyphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine
SMILESCCNC(Cc1cc(Cl)ccc1OC)C(C)S(C)(=O)=O
InChIInChI=1S/C14H22ClNO3S/c1-5-16-13(10(2)20(4,17)18)9-11-8-12(15)6-7-14(11)19-3/h6-8,10,13,16H,5,9H2,1-4H3
InChIKeyDELWZRUNIWNUNN-UHFFFAOYSA-N
MW319.85 g/mol
LogP2.30
Rot. Bonds7

About 1-(5-chloro-2-methoxyphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine

1-(5-chloro-2-methoxyphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine (PubChem CID 115844824) has the molecular formula C14H22ClNO3S and a molecular weight of 319.85 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine
PubChem CID115844824
Molecular FormulaC14H22ClNO3S
Molecular Weight319.85 g/mol
Exact Mass319.10
IUPAC Name1-(5-chloro-2-methoxyphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine
SMILESCCNC(Cc1cc(Cl)ccc1OC)C(C)S(C)(=O)=O
InChIInChI=1S/C14H22ClNO3S/c1-5-16-13(10(2)20(4,17)18)9-11-8-12(15)6-7-14(11)19-3/h6-8,10,13,16H,5,9H2,1-4H3
InChIKeyDELWZRUNIWNUNN-UHFFFAOYSA-N
XLogP2.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.85
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-3-methylsulfonyl-N-propylbutan-2-amine
CID 115816951
1-(5-chloro-2-methoxyphenyl)-3-ethoxy-N-ethylhexan-2-amine
CID 116717974
3-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-4-methylpentan-2-amine
CID 62916009
1-(2,4-difluorophenyl)-N-ethyl-3-methylsulfonylbutan-2-amine
CID 104519997
2-(5-chloro-2-methoxyphenyl)-1-(4-chlorophenyl)-N-ethylethanamine
CID 63414164
1-(5-chloro-2-methoxyphenyl)-N-ethyl-3,3-dimethylbutan-2-amine
CID 62601354
1-(5-chloro-2-methoxyphenyl)-N-methyl-3-methylsulfonylpropan-2-amine
CID 112688271
3-(5-chloro-2-methoxyphenyl)-1,1-dimethoxy-N-propylpropan-2-amine
CID 79492881
[1-(5-chloro-2-methoxyphenyl)-3-methoxybutan-2-yl]hydrazine
CID 105246987
[1-(2,5-dichlorophenyl)-3-methylsulfonylbutan-2-yl]hydrazine
CID 105309866
1-(5-chloro-2-methoxyphenyl)-4-ethoxy-N-ethylbutan-2-amine
CID 105137424
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-N-ethyl-3-methylsulfonylbutan-2-amine
CID 105031396

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine (CID 115844824) is 1-(5-chloro-2-methoxyphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine is CCNC(Cc1cc(Cl)ccc1OC)C(C)S(C)(=O)=O.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine?
The InChIKey is DELWZRUNIWNUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3S/c1-5-16-13(10(2)20(4,17)18)9-11-8-12(15)6-7-14(11)19-3/h6-8,10,13,16H,5,9H2,1-4H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine?
1-(5-chloro-2-methoxyphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine has a molecular weight of 319.85 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-N-ethyl-3-methylsulfonylbutan-2-amine is sourced from PubChem (CID 115844824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).