N-[2-(2-chloro-4-methylphenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine

C18H24ClNS — CID 106867157

IUPACN-[2-(2-chloro-4-methylphenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(C)cc1Cl)c1cc(C)c(C)s1
InChIInChI=1S/C18H24ClNS/c1-5-8-20-17(18-10-13(3)14(4)21-18)11-15-7-6-12(2)9-16(15)19/h6-7,9-10,17,20H,5,8,11H2,1-4H3
InChIKeyPIGXMHMWAGVOHG-UHFFFAOYSA-N
MW321.92 g/mol
LogP5.61
Rot. Bonds6

About N-[2-(2-chloro-4-methylphenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine

N-[2-(2-chloro-4-methylphenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine (PubChem CID 106867157) has the molecular formula C18H24ClNS and a molecular weight of 321.92 g/mol. Its IUPAC name is N-[2-(2-chloro-4-methylphenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chloro-4-methylphenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
PubChem CID106867157
Molecular FormulaC18H24ClNS
Molecular Weight321.92 g/mol
Exact Mass321.13
IUPAC NameN-[2-(2-chloro-4-methylphenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(C)cc1Cl)c1cc(C)c(C)s1
InChIInChI=1S/C18H24ClNS/c1-5-8-20-17(18-10-13(3)14(4)21-18)11-15-7-6-12(2)9-16(15)19/h6-7,9-10,17,20H,5,8,11H2,1-4H3
InChIKeyPIGXMHMWAGVOHG-UHFFFAOYSA-N
XLogP5.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.92
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2-chloro-4-methylphenyl)ethyl]propan-1-amine
CID 106867945
N-[2-(2-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 115840336
2-(2-chloro-4-methylphenyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
CID 106865957
2-(4-bromo-2-chlorophenyl)-1-(4,5-dimethylthiophen-2-yl)-N-ethylethanamine
CID 105037758
N-[2-(2-chloro-4-methylphenyl)-1-(2-methylphenyl)ethyl]propan-1-amine
CID 106866272
N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(2,5-dimethylphenyl)ethyl]propan-1-amine
CID 102828833
N-[2-(2-chloro-4-methylphenyl)-1-(5-ethylfuran-2-yl)ethyl]propan-1-amine
CID 106867205
N-[2-(2-chloro-4-methylphenyl)-1-(3-methylimidazol-4-yl)ethyl]propan-1-amine
CID 106866577
3-[(2-chloro-4-methylphenyl)methyl]-4-methyl-N-propylpentan-2-amine
CID 106865003
N-[2-(3-bromo-5-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 105015390
N-[2-(2-chloro-4-methylphenyl)-1-(3-fluoro-4-pyridinyl)ethyl]propan-1-amine
CID 106866904
1-(4,5-dimethylthiophen-2-yl)-N-propylbut-3-yn-1-amine
CID 114976847

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4-methylphenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-chloro-4-methylphenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine (CID 106867157) is N-[2-(2-chloro-4-methylphenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-chloro-4-methylphenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-chloro-4-methylphenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(C)cc1Cl)c1cc(C)c(C)s1.
What is the InChIKey of N-[2-(2-chloro-4-methylphenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is PIGXMHMWAGVOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNS/c1-5-8-20-17(18-10-13(3)14(4)21-18)11-15-7-6-12(2)9-16(15)19/h6-7,9-10,17,20H,5,8,11H2,1-4H3.
What are the key properties of N-[2-(2-chloro-4-methylphenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine?
N-[2-(2-chloro-4-methylphenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine has a molecular weight of 321.92 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4-methylphenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 106867157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).