(2-chloro-4,5-diethoxyphenyl)-(4-methylthiophen-3-yl)methanamine

C16H20ClNO2S — CID 79810158

IUPAC(2-chloro-4,5-diethoxyphenyl)-(4-methylthiophen-3-yl)methanamine
SMILESCCOc1cc(Cl)c(C(N)c2cscc2C)cc1OCC
InChIInChI=1S/C16H20ClNO2S/c1-4-19-14-6-11(13(17)7-15(14)20-5-2)16(18)12-9-21-8-10(12)3/h6-9,16H,4-5,18H2,1-3H3
InChIKeyNHRNJFFCOHHNPS-UHFFFAOYSA-N
MW325.86 g/mol
LogP4.56
Rot. Bonds6

About (2-chloro-4,5-diethoxyphenyl)-(4-methylthiophen-3-yl)methanamine

(2-chloro-4,5-diethoxyphenyl)-(4-methylthiophen-3-yl)methanamine (PubChem CID 79810158) has the molecular formula C16H20ClNO2S and a molecular weight of 325.86 g/mol. Its IUPAC name is (2-chloro-4,5-diethoxyphenyl)-(4-methylthiophen-3-yl)methanamine.

Molecular Properties

Compound Name(2-chloro-4,5-diethoxyphenyl)-(4-methylthiophen-3-yl)methanamine
PubChem CID79810158
Molecular FormulaC16H20ClNO2S
Molecular Weight325.86 g/mol
Exact Mass325.09
IUPAC Name(2-chloro-4,5-diethoxyphenyl)-(4-methylthiophen-3-yl)methanamine
SMILESCCOc1cc(Cl)c(C(N)c2cscc2C)cc1OCC
InChIInChI=1S/C16H20ClNO2S/c1-4-19-14-6-11(13(17)7-15(14)20-5-2)16(18)12-9-21-8-10(12)3/h6-9,16H,4-5,18H2,1-3H3
InChIKeyNHRNJFFCOHHNPS-UHFFFAOYSA-N
XLogP4.56
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5-diethoxyphenyl)-(4-methylthiophen-3-yl)methanamine?
The IUPAC name of (2-chloro-4,5-diethoxyphenyl)-(4-methylthiophen-3-yl)methanamine (CID 79810158) is (2-chloro-4,5-diethoxyphenyl)-(4-methylthiophen-3-yl)methanamine.
What is the SMILES notation for (2-chloro-4,5-diethoxyphenyl)-(4-methylthiophen-3-yl)methanamine?
The canonical SMILES for (2-chloro-4,5-diethoxyphenyl)-(4-methylthiophen-3-yl)methanamine is CCOc1cc(Cl)c(C(N)c2cscc2C)cc1OCC.
What is the InChIKey of (2-chloro-4,5-diethoxyphenyl)-(4-methylthiophen-3-yl)methanamine?
The InChIKey is NHRNJFFCOHHNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2S/c1-4-19-14-6-11(13(17)7-15(14)20-5-2)16(18)12-9-21-8-10(12)3/h6-9,16H,4-5,18H2,1-3H3.
What are the key properties of (2-chloro-4,5-diethoxyphenyl)-(4-methylthiophen-3-yl)methanamine?
(2-chloro-4,5-diethoxyphenyl)-(4-methylthiophen-3-yl)methanamine has a molecular weight of 325.86 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5-diethoxyphenyl)-(4-methylthiophen-3-yl)methanamine is sourced from PubChem (CID 79810158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).