N-[(2,5-dichlorothiophen-3-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine

C17H21Cl2NS — CID 107968400

IUPACN-[(2,5-dichlorothiophen-3-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(C)cc1C)c1cc(Cl)sc1Cl
InChIInChI=1S/C17H21Cl2NS/c1-5-6-20-16(14-9-15(18)21-17(14)19)13-8-11(3)10(2)7-12(13)4/h7-9,16,20H,5-6H2,1-4H3
InChIKeyIJCWBECFTKBDIJ-UHFFFAOYSA-N
MW342.34 g/mol
LogP6.07
Rot. Bonds5

About N-[(2,5-dichlorothiophen-3-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine

N-[(2,5-dichlorothiophen-3-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine (PubChem CID 107968400) has the molecular formula C17H21Cl2NS and a molecular weight of 342.34 g/mol. Its IUPAC name is N-[(2,5-dichlorothiophen-3-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,5-dichlorothiophen-3-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
PubChem CID107968400
Molecular FormulaC17H21Cl2NS
Molecular Weight342.34 g/mol
Exact Mass341.08
IUPAC NameN-[(2,5-dichlorothiophen-3-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(C)cc1C)c1cc(Cl)sc1Cl
InChIInChI=1S/C17H21Cl2NS/c1-5-6-20-16(14-9-15(18)21-17(14)19)13-8-11(3)10(2)7-12(13)4/h7-9,16,20H,5-6H2,1-4H3
InChIKeyIJCWBECFTKBDIJ-UHFFFAOYSA-N
XLogP6.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.34
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,5-dichlorothiophen-3-yl)-(2-methylphenyl)methyl]propan-1-amine
CID 43497806
N-[(3,5-dichlorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 43497805
N-[(2,5-dichlorothiophen-3-yl)-pyridin-4-ylmethyl]propan-1-amine
CID 43497750
N-[(2,5-dichlorothiophen-3-yl)-(5-methylfuran-3-yl)methyl]propan-1-amine
CID 114820113
N-[(4-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 107968705
N-[1-(2,5-dichlorothiophen-3-yl)ethyl]propan-1-amine
CID 43497740
N-[(5-bromothiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 114021153
N-[(5-bromo-2-fluorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 43497754
N-[(2-chlorofuran-3-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 106692244
N-[(2,5-dichlorothiophen-3-yl)-(3-ethylphenyl)methyl]propan-1-amine
CID 107968804
N-[(5-bromo-4-methylthiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 104990355
1-(2,5-dichlorothiophen-3-yl)-N-propylpentan-1-amine
CID 43497732

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dichlorothiophen-3-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2,5-dichlorothiophen-3-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine (CID 107968400) is N-[(2,5-dichlorothiophen-3-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,5-dichlorothiophen-3-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,5-dichlorothiophen-3-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine is CCCNC(c1cc(C)c(C)cc1C)c1cc(Cl)sc1Cl.
What is the InChIKey of N-[(2,5-dichlorothiophen-3-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine?
The InChIKey is IJCWBECFTKBDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2NS/c1-5-6-20-16(14-9-15(18)21-17(14)19)13-8-11(3)10(2)7-12(13)4/h7-9,16,20H,5-6H2,1-4H3.
What are the key properties of N-[(2,5-dichlorothiophen-3-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine?
N-[(2,5-dichlorothiophen-3-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine has a molecular weight of 342.34 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dichlorothiophen-3-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 107968400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).