1-(3,4-dichlorophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine

C15H17Cl2NS — CID 65246502

IUPAC1-(3,4-dichlorophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine
SMILESCc1cc(CNC(C)c2ccc(Cl)c(Cl)c2)sc1C
InChIInChI=1S/C15H17Cl2NS/c1-9-6-13(19-11(9)3)8-18-10(2)12-4-5-14(16)15(17)7-12/h4-7,10,18H,8H2,1-3H3
InChIKeyICESBILHYIMEHW-UHFFFAOYSA-N
MW314.28 g/mol
LogP5.52
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine

1-(3,4-dichlorophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine (PubChem CID 65246502) has the molecular formula C15H17Cl2NS and a molecular weight of 314.28 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine
PubChem CID65246502
Molecular FormulaC15H17Cl2NS
Molecular Weight314.28 g/mol
Exact Mass313.05
IUPAC Name1-(3,4-dichlorophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine
SMILESCc1cc(CNC(C)c2ccc(Cl)c(Cl)c2)sc1C
InChIInChI=1S/C15H17Cl2NS/c1-9-6-13(19-11(9)3)8-18-10(2)12-4-5-14(16)15(17)7-12/h4-7,10,18H,8H2,1-3H3
InChIKeyICESBILHYIMEHW-UHFFFAOYSA-N
XLogP5.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.28
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dichlorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 43078567
4-[1-[(4,5-dimethylthiophen-2-yl)methylamino]ethyl]phenol
CID 65246414
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 65246342
N-[(4-chlorothiophen-2-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 79419866
N-[(4,5-dimethylthiophen-2-yl)methyl]propan-2-amine
CID 59237373
[4-[1-[(4,5-dimethylthiophen-2-yl)methylamino]ethyl]phenyl]urea
CID 65246401
1-(3,4-dichlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 113350417
2-[[1-(3,4-dichlorophenyl)ethylamino]methyl]thiophen-3-amine
CID 66386508
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(3-methylpyrazin-2-yl)ethanamine
CID 102613006
5-[[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]methyl]thiophene-3-carboxamide
CID 96526651
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 102836556
N-[(4-chloro-3-fluorophenyl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 63420735

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine (CID 65246502) is 1-(3,4-dichlorophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine is Cc1cc(CNC(C)c2ccc(Cl)c(Cl)c2)sc1C.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine?
The InChIKey is ICESBILHYIMEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NS/c1-9-6-13(19-11(9)3)8-18-10(2)12-4-5-14(16)15(17)7-12/h4-7,10,18H,8H2,1-3H3.
What are the key properties of 1-(3,4-dichlorophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine?
1-(3,4-dichlorophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine has a molecular weight of 314.28 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 65246502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).