1-[3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxyphenyl]propan-2-amine

C14H22ClNO4S — CID 60906618

IUPAC1-[3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxyphenyl]propan-2-amine
SMILESCCS(=O)(=O)CCOc1c(Cl)cc(CC(C)N)cc1OC
InChIInChI=1S/C14H22ClNO4S/c1-4-21(17,18)6-5-20-14-12(15)8-11(7-10(2)16)9-13(14)19-3/h8-10H,4-7,16H2,1-3H3
InChIKeyMPNZLHNXZQVEQH-UHFFFAOYSA-N
MW335.85 g/mol
LogP2.05
Rot. Bonds8

About 1-[3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxyphenyl]propan-2-amine

1-[3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxyphenyl]propan-2-amine (PubChem CID 60906618) has the molecular formula C14H22ClNO4S and a molecular weight of 335.85 g/mol. Its IUPAC name is 1-[3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxyphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxyphenyl]propan-2-amine
PubChem CID60906618
Molecular FormulaC14H22ClNO4S
Molecular Weight335.85 g/mol
Exact Mass335.10
IUPAC Name1-[3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxyphenyl]propan-2-amine
SMILESCCS(=O)(=O)CCOc1c(Cl)cc(CC(C)N)cc1OC
InChIInChI=1S/C14H22ClNO4S/c1-4-21(17,18)6-5-20-14-12(15)8-11(7-10(2)16)9-13(14)19-3/h8-10H,4-7,16H2,1-3H3
InChIKeyMPNZLHNXZQVEQH-UHFFFAOYSA-N
XLogP2.05
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.85
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-5-methoxy-4-propoxyphenyl)propan-2-amine
CID 54930877
1-[3-chloro-4-[2-(diethylamino)ethoxy]-5-methoxyphenyl]propan-2-amine
CID 60907302
4-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]butanenitrile
CID 54930832
1-[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]propan-2-amine
CID 54930700
3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde
CID 43807823
1-(3,4,5-trimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine
CID 71492617
[3-chloro-5-methoxy-4-(3-methylsulfonylpropoxy)phenyl]methanamine
CID 63191093
1-(3-chloro-5-ethyl-4-methoxyphenyl)propan-2-amine;hydrochloride
CID 170894010
2-[4-(2-aminopropyl)-2-chloro-6-methoxyphenoxy]-N-prop-2-ynylacetamide
CID 60908054
4-[4-(2-aminobutyl)-2-chloro-6-methoxyphenoxy]butanenitrile
CID 60907678
1-[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]propan-2-amine
CID 60907775
1-[4-(2-ethylsulfonylethoxy)phenyl]propan-2-amine
CID 54930795

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxyphenyl]propan-2-amine?
The IUPAC name of 1-[3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxyphenyl]propan-2-amine (CID 60906618) is 1-[3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxyphenyl]propan-2-amine.
What is the SMILES notation for 1-[3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxyphenyl]propan-2-amine?
The canonical SMILES for 1-[3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxyphenyl]propan-2-amine is CCS(=O)(=O)CCOc1c(Cl)cc(CC(C)N)cc1OC.
What is the InChIKey of 1-[3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxyphenyl]propan-2-amine?
The InChIKey is MPNZLHNXZQVEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO4S/c1-4-21(17,18)6-5-20-14-12(15)8-11(7-10(2)16)9-13(14)19-3/h8-10H,4-7,16H2,1-3H3.
What are the key properties of 1-[3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxyphenyl]propan-2-amine?
1-[3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxyphenyl]propan-2-amine has a molecular weight of 335.85 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxyphenyl]propan-2-amine is sourced from PubChem (CID 60906618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).