2-(3-chloro-4-ethoxyphenyl)-3-(3-methylthiophen-2-yl)propan-1-amine

C16H20ClNOS — CID 83973518

IUPAC2-(3-chloro-4-ethoxyphenyl)-3-(3-methylthiophen-2-yl)propan-1-amine
SMILESCCOc1ccc(C(CN)Cc2sccc2C)cc1Cl
InChIInChI=1S/C16H20ClNOS/c1-3-19-15-5-4-12(8-14(15)17)13(10-18)9-16-11(2)6-7-20-16/h4-8,13H,3,9-10,18H2,1-2H3
InChIKeyXPTBSQSPUTWPHN-UHFFFAOYSA-N
MW309.86 g/mol
LogP4.39
Rot. Bonds6

About 2-(3-chloro-4-ethoxyphenyl)-3-(3-methylthiophen-2-yl)propan-1-amine

2-(3-chloro-4-ethoxyphenyl)-3-(3-methylthiophen-2-yl)propan-1-amine (PubChem CID 83973518) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is 2-(3-chloro-4-ethoxyphenyl)-3-(3-methylthiophen-2-yl)propan-1-amine.

Molecular Properties

Compound Name2-(3-chloro-4-ethoxyphenyl)-3-(3-methylthiophen-2-yl)propan-1-amine
PubChem CID83973518
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC Name2-(3-chloro-4-ethoxyphenyl)-3-(3-methylthiophen-2-yl)propan-1-amine
SMILESCCOc1ccc(C(CN)Cc2sccc2C)cc1Cl
InChIInChI=1S/C16H20ClNOS/c1-3-19-15-5-4-12(8-14(15)17)13(10-18)9-16-11(2)6-7-20-16/h4-8,13H,3,9-10,18H2,1-2H3
InChIKeyXPTBSQSPUTWPHN-UHFFFAOYSA-N
XLogP4.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-difluorophenyl)-3-(3-methylthiophen-2-yl)propan-1-amine
CID 83973702
2-(4-ethoxy-2-methylphenyl)-3-(3-methylthiophen-2-yl)propan-1-amine
CID 83974291
4-[3-amino-2-(3-chloro-4-ethoxyphenyl)propyl]-2-chlorophenol
CID 83973519
3-(3-methylthiophen-2-yl)-2-(3-propoxyphenyl)propan-1-amine
CID 83973382
3-(3-chloro-4-ethoxyphenyl)-2-(3,5-dimethylphenyl)propan-1-amine
CID 83977058
3-(4-chlorophenyl)-2-(4-ethoxy-3-methylphenyl)propan-1-amine
CID 83974093
3-(3-chloro-4-ethoxyphenyl)-2-(3,4-difluorophenyl)propan-1-amine
CID 83973712
4-[1-amino-3-(3-chloro-4-ethoxyphenyl)propan-2-yl]phenol
CID 83975417
3-(3-methylthiophen-2-yl)-2-(3-phenoxyphenyl)propan-1-amine
CID 83973441
2-(3-chloro-4-ethoxyphenyl)butan-1-ol
CID 116964115
(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913
1-(3-chloro-4-ethoxyphenyl)-N,2-dimethylpropane-1,3-diamine
CID 116948719

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-ethoxyphenyl)-3-(3-methylthiophen-2-yl)propan-1-amine?
The IUPAC name of 2-(3-chloro-4-ethoxyphenyl)-3-(3-methylthiophen-2-yl)propan-1-amine (CID 83973518) is 2-(3-chloro-4-ethoxyphenyl)-3-(3-methylthiophen-2-yl)propan-1-amine.
What is the SMILES notation for 2-(3-chloro-4-ethoxyphenyl)-3-(3-methylthiophen-2-yl)propan-1-amine?
The canonical SMILES for 2-(3-chloro-4-ethoxyphenyl)-3-(3-methylthiophen-2-yl)propan-1-amine is CCOc1ccc(C(CN)Cc2sccc2C)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-ethoxyphenyl)-3-(3-methylthiophen-2-yl)propan-1-amine?
The InChIKey is XPTBSQSPUTWPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNOS/c1-3-19-15-5-4-12(8-14(15)17)13(10-18)9-16-11(2)6-7-20-16/h4-8,13H,3,9-10,18H2,1-2H3.
What are the key properties of 2-(3-chloro-4-ethoxyphenyl)-3-(3-methylthiophen-2-yl)propan-1-amine?
2-(3-chloro-4-ethoxyphenyl)-3-(3-methylthiophen-2-yl)propan-1-amine has a molecular weight of 309.86 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-ethoxyphenyl)-3-(3-methylthiophen-2-yl)propan-1-amine is sourced from PubChem (CID 83973518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).