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

C16H19BrClNS — CID 80532155

IUPACN-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(4-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(C)cc1)c1cc(Cl)c(Br)s1
InChIInChI=1S/C16H19BrClNS/c1-3-8-19-14(15-10-13(18)16(17)20-15)9-12-6-4-11(2)5-7-12/h4-7,10,14,19H,3,8-9H2,1-2H3
InChIKeyFLPIPFFJNIMNIE-UHFFFAOYSA-N
MW372.76 g/mol
LogP5.76
Rot. Bonds6

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

N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(4-methylphenyl)ethyl]propan-1-amine (PubChem CID 80532155) has the molecular formula C16H19BrClNS and a molecular weight of 372.76 g/mol. Its IUPAC name is N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(4-methylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(4-methylphenyl)ethyl]propan-1-amine
PubChem CID80532155
Molecular FormulaC16H19BrClNS
Molecular Weight372.76 g/mol
Exact Mass371.01
IUPAC NameN-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(4-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(C)cc1)c1cc(Cl)c(Br)s1
InChIInChI=1S/C16H19BrClNS/c1-3-8-19-14(15-10-13(18)16(17)20-15)9-12-6-4-11(2)5-7-12/h4-7,10,14,19H,3,8-9H2,1-2H3
InChIKeyFLPIPFFJNIMNIE-UHFFFAOYSA-N
XLogP5.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.76
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(2-chlorophenyl)ethyl]propan-1-amine
CID 80532042
N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 80531060
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(4-chloro-3-fluorophenyl)ethyl]propan-1-amine
CID 107892569
N-[1-(5-bromo-4-methylthiophen-2-yl)-2-(2-chloro-4-methylphenyl)ethyl]propan-1-amine
CID 106867945
1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-2-(3-methylphenyl)ethanamine
CID 80531226
N-[1-(5-chloro-4-methylthiophen-2-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine
CID 102764061
N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine
CID 102828787
N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-cycloheptylethyl]propan-1-amine
CID 114457743
N-[(5-bromo-4-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine
CID 80532040
N-[(5-bromo-4-chlorothiophen-2-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 80532243
N-[1-(4-chloro-3-fluorophenyl)-2-(4-methylphenyl)ethyl]propan-1-amine
CID 107988849
N-[1-(4-bromo-5-chlorothiophen-2-yl)-2-(2,5-dimethylphenyl)ethyl]propan-1-amine
CID 102828833

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(4-methylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(4-methylphenyl)ethyl]propan-1-amine (CID 80532155) is N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(4-methylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(4-methylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(4-methylphenyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(C)cc1)c1cc(Cl)c(Br)s1.
What is the InChIKey of N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(4-methylphenyl)ethyl]propan-1-amine?
The InChIKey is FLPIPFFJNIMNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNS/c1-3-8-19-14(15-10-13(18)16(17)20-15)9-12-6-4-11(2)5-7-12/h4-7,10,14,19H,3,8-9H2,1-2H3.
What are the key properties of N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(4-methylphenyl)ethyl]propan-1-amine?
N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(4-methylphenyl)ethyl]propan-1-amine has a molecular weight of 372.76 g/mol, XLogP of 5.76, 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-chlorothiophen-2-yl)-2-(4-methylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 80532155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).