N-[(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine

C17H19Cl2NS — CID 105077126

IUPACN-[(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)c(Cl)c1)C1CCCc2sccc21
InChIInChI=1S/C17H19Cl2NS/c1-2-20-17(11-6-7-14(18)15(19)10-11)13-4-3-5-16-12(13)8-9-21-16/h6-10,13,17,20H,2-5H2,1H3
InChIKeyNDGICGGGCJSFSJ-UHFFFAOYSA-N
MW340.32 g/mol
LogP5.83
Rot. Bonds4

About N-[(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine

N-[(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine (PubChem CID 105077126) has the molecular formula C17H19Cl2NS and a molecular weight of 340.32 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
PubChem CID105077126
Molecular FormulaC17H19Cl2NS
Molecular Weight340.32 g/mol
Exact Mass339.06
IUPAC NameN-[(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)c(Cl)c1)C1CCCc2sccc21
InChIInChI=1S/C17H19Cl2NS/c1-2-20-17(11-6-7-14(18)15(19)10-11)13-4-3-5-16-12(13)8-9-21-16/h6-10,13,17,20H,2-5H2,1H3
InChIKeyNDGICGGGCJSFSJ-UHFFFAOYSA-N
XLogP5.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.32
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 105090908
N-[(4-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 105095566
N-[pyridin-3-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 105098691
N-[(3,4-dichlorophenyl)-(2,3-dihydro-1H-inden-1-yl)methyl]ethanamine
CID 65404174
N-[cyclohepten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 106657058
1-(3,4-difluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 105145687
N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)prop-2-yn-1-amine
CID 105158475
(4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 105164498
2-(2,5-dichlorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105151512
N-[(3,4-dichlorophenyl)-(4,4-dimethylcyclohexyl)methyl]ethanamine
CID 65392424
2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105171881
(4-ethoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanol
CID 105092056

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine?
The IUPAC name of N-[(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine (CID 105077126) is N-[(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine is CCNC(c1ccc(Cl)c(Cl)c1)C1CCCc2sccc21.
What is the InChIKey of N-[(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine?
The InChIKey is NDGICGGGCJSFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NS/c1-2-20-17(11-6-7-14(18)15(19)10-11)13-4-3-5-16-12(13)8-9-21-16/h6-10,13,17,20H,2-5H2,1H3.
What are the key properties of N-[(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine?
N-[(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine has a molecular weight of 340.32 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine is sourced from PubChem (CID 105077126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).