N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine

C15H17Cl2NO2S — CID 43432626

IUPACN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine
SMILESCOc1cc(CNC(C)c2ccc(Cl)s2)cc(Cl)c1OC
InChIInChI=1S/C15H17Cl2NO2S/c1-9(13-4-5-14(17)21-13)18-8-10-6-11(16)15(20-3)12(7-10)19-2/h4-7,9,18H,8H2,1-3H3
InChIKeyNSVWSPKRGIMDAJ-UHFFFAOYSA-N
MW346.28 g/mol
LogP4.92
Rot. Bonds6

About N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine (PubChem CID 43432626) has the molecular formula C15H17Cl2NO2S and a molecular weight of 346.28 g/mol. Its IUPAC name is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine
PubChem CID43432626
Molecular FormulaC15H17Cl2NO2S
Molecular Weight346.28 g/mol
Exact Mass345.04
IUPAC NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine
SMILESCOc1cc(CNC(C)c2ccc(Cl)s2)cc(Cl)c1OC
InChIInChI=1S/C15H17Cl2NO2S/c1-9(13-4-5-14(17)21-13)18-8-10-6-11(16)15(20-3)12(7-10)19-2/h4-7,9,18H,8H2,1-3H3
InChIKeyNSVWSPKRGIMDAJ-UHFFFAOYSA-N
XLogP4.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine
CID 61473429
4-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-2,6-dimethoxyphenol
CID 43432574
1-(5-chlorothiophen-2-yl)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]ethanamine
CID 43612762
(1R)-1-(5-chlorothiophen-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 94114613
1-(5-chlorothiophen-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 47027581
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 78805239
1-(5-chlorothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 43427109
1-(5-chlorothiophen-2-yl)-N-[(2-methoxy-5-methylphenyl)methyl]ethanamine
CID 43432665
1-(5-chlorothiophen-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]ethanamine
CID 43438932
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine;hydrochloride
CID 17292333
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769090
1-(5-chlorothiophen-2-yl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 43427117

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine?
The IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine (CID 43432626) is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine.
What is the SMILES notation for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine?
The canonical SMILES for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine is COc1cc(CNC(C)c2ccc(Cl)s2)cc(Cl)c1OC.
What is the InChIKey of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine?
The InChIKey is NSVWSPKRGIMDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO2S/c1-9(13-4-5-14(17)21-13)18-8-10-6-11(16)15(20-3)12(7-10)19-2/h4-7,9,18H,8H2,1-3H3.
What are the key properties of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine?
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine has a molecular weight of 346.28 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine is sourced from PubChem (CID 43432626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).