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

C17H21ClFNS — CID 115840336

IUPACN-[2-(2-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)cc1Cl)c1cc(C)c(C)s1
InChIInChI=1S/C17H21ClFNS/c1-4-7-20-16(17-8-11(2)12(3)21-17)9-13-5-6-14(19)10-15(13)18/h5-6,8,10,16,20H,4,7,9H2,1-3H3
InChIKeyIXAYUEDDSWYFPW-UHFFFAOYSA-N
MW325.88 g/mol
LogP5.44
Rot. Bonds6

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

N-[2-(2-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine (PubChem CID 115840336) has the molecular formula C17H21ClFNS and a molecular weight of 325.88 g/mol. Its IUPAC name is N-[2-(2-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
PubChem CID115840336
Molecular FormulaC17H21ClFNS
Molecular Weight325.88 g/mol
Exact Mass325.11
IUPAC NameN-[2-(2-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)cc1Cl)c1cc(C)c(C)s1
InChIInChI=1S/C17H21ClFNS/c1-4-7-20-16(17-8-11(2)12(3)21-17)9-13-5-6-14(19)10-15(13)18/h5-6,8,10,16,20H,4,7,9H2,1-3H3
InChIKeyIXAYUEDDSWYFPW-UHFFFAOYSA-N
XLogP5.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.88
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[2-(2-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2-chloro-4-methylphenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 106867157
1-(4,5-dimethylthiophen-2-yl)-N-ethyl-2-(4-fluoro-2-methylphenyl)ethanamine
CID 105051012
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 105050942
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2-chloro-4-methylphenyl)ethyl]propan-1-amine
CID 106867945
2-(4-bromo-2-chlorophenyl)-1-(4,5-dimethylthiophen-2-yl)-N-ethylethanamine
CID 105037758
N-[2-(2-chloro-4-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine
CID 105133333
1-(4,5-dimethylthiophen-2-yl)-2-(4-fluoro-2-methylphenyl)-N-methylethanamine
CID 105051066
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine
CID 115809466
N-[2-(3-bromo-5-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 105015390
2-(2-chloro-4-methylphenyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
CID 106865957
N-[(4,5-dimethylthiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 115851788
N-[1-(2-chloro-4-fluorophenyl)-2-(2-methylphenyl)ethyl]propan-1-amine
CID 63420114

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine (CID 115840336) is N-[2-(2-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(F)cc1Cl)c1cc(C)c(C)s1.
What is the InChIKey of N-[2-(2-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is IXAYUEDDSWYFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNS/c1-4-7-20-16(17-8-11(2)12(3)21-17)9-13-5-6-14(19)10-15(13)18/h5-6,8,10,16,20H,4,7,9H2,1-3H3.
What are the key properties of N-[2-(2-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine?
N-[2-(2-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine has a molecular weight of 325.88 g/mol, XLogP of 5.44, 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-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 115840336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).