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

C17H21BrClNS — CID 106867945

IUPACN-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2-chloro-4-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(C)cc1Cl)c1cc(C)c(Br)s1
InChIInChI=1S/C17H21BrClNS/c1-4-7-20-15(16-9-12(3)17(18)21-16)10-13-6-5-11(2)8-14(13)19/h5-6,8-9,15,20H,4,7,10H2,1-3H3
InChIKeySWRLTKMGSXEPQO-UHFFFAOYSA-N
MW386.79 g/mol
LogP6.06
Rot. Bonds6

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

N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2-chloro-4-methylphenyl)ethyl]propan-1-amine (PubChem CID 106867945) has the molecular formula C17H21BrClNS and a molecular weight of 386.79 g/mol. Its IUPAC name is N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2-chloro-4-methylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2-chloro-4-methylphenyl)ethyl]propan-1-amine
PubChem CID106867945
Molecular FormulaC17H21BrClNS
Molecular Weight386.79 g/mol
Exact Mass385.03
IUPAC NameN-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2-chloro-4-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(C)cc1Cl)c1cc(C)c(Br)s1
InChIInChI=1S/C17H21BrClNS/c1-4-7-20-15(16-9-12(3)17(18)21-16)10-13-6-5-11(2)8-14(13)19/h5-6,8-9,15,20H,4,7,10H2,1-3H3
InChIKeySWRLTKMGSXEPQO-UHFFFAOYSA-N
XLogP6.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.79
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(2-chloro-4-methylphenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 106867157
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(5-chloro-2-fluorophenyl)ethyl]propan-1-amine
CID 103053247
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 105050942
N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(2,5-dimethylphenyl)ethyl]propan-1-amine
CID 102828833
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-chloro-3-fluorophenyl)ethyl]propan-1-amine
CID 107892569
N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(4-methylphenyl)ethyl]propan-1-amine
CID 80532155
N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(2-chlorophenyl)ethyl]propan-1-amine
CID 80532042
N-[2-(2-chloro-4-fluorophenyl)-1-(4,5-dimethylthiophen-2-yl)ethyl]propan-1-amine
CID 115840336
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2,5-difluorophenyl)ethyl]propan-1-amine
CID 115809466
N-[2-(2-chloro-4-methylphenyl)-1-(2-methylphenyl)ethyl]propan-1-amine
CID 106866272
1-(5-bromo-4-methylthiophen-2-yl)-N-propylbutan-1-amine
CID 79991988
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(5-bromo-3-pyridinyl)ethyl]propan-1-amine
CID 105036582

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2-chloro-4-methylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2-chloro-4-methylphenyl)ethyl]propan-1-amine (CID 106867945) is N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2-chloro-4-methylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2-chloro-4-methylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2-chloro-4-methylphenyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(C)cc1Cl)c1cc(C)c(Br)s1.
What is the InChIKey of N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2-chloro-4-methylphenyl)ethyl]propan-1-amine?
The InChIKey is SWRLTKMGSXEPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrClNS/c1-4-7-20-15(16-9-12(3)17(18)21-16)10-13-6-5-11(2)8-14(13)19/h5-6,8-9,15,20H,4,7,10H2,1-3H3.
What are the key properties of N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2-chloro-4-methylphenyl)ethyl]propan-1-amine?
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2-chloro-4-methylphenyl)ethyl]propan-1-amine has a molecular weight of 386.79 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2-chloro-4-methylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 106867945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).