N-[2-(3-bromothiophen-2-yl)-1-(3-chloro-5-methylphenyl)ethyl]propan-1-amine

C16H19BrClNS — CID 115848866

IUPACN-[2-(3-bromothiophen-2-yl)-1-(3-chloro-5-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1sccc1Br)c1cc(C)cc(Cl)c1
InChIInChI=1S/C16H19BrClNS/c1-3-5-19-15(10-16-14(17)4-6-20-16)12-7-11(2)8-13(18)9-12/h4,6-9,15,19H,3,5,10H2,1-2H3
InChIKeySELLYSMJBNBKGU-UHFFFAOYSA-N
MW372.76 g/mol
LogP5.76
Rot. Bonds6

About N-[2-(3-bromothiophen-2-yl)-1-(3-chloro-5-methylphenyl)ethyl]propan-1-amine

N-[2-(3-bromothiophen-2-yl)-1-(3-chloro-5-methylphenyl)ethyl]propan-1-amine (PubChem CID 115848866) has the molecular formula C16H19BrClNS and a molecular weight of 372.76 g/mol. Its IUPAC name is N-[2-(3-bromothiophen-2-yl)-1-(3-chloro-5-methylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromothiophen-2-yl)-1-(3-chloro-5-methylphenyl)ethyl]propan-1-amine
PubChem CID115848866
Molecular FormulaC16H19BrClNS
Molecular Weight372.76 g/mol
Exact Mass371.01
IUPAC NameN-[2-(3-bromothiophen-2-yl)-1-(3-chloro-5-methylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1sccc1Br)c1cc(C)cc(Cl)c1
InChIInChI=1S/C16H19BrClNS/c1-3-5-19-15(10-16-14(17)4-6-20-16)12-7-11(2)8-13(18)9-12/h4,6-9,15,19H,3,5,10H2,1-2H3
InChIKeySELLYSMJBNBKGU-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-(4-bromo-3,5-dimethylphenyl)-2-(3-bromothiophen-2-yl)ethyl]propan-1-amine
CID 114330808
N-[2-(3-bromothiophen-2-yl)-1-(2,5-dichlorophenyl)ethyl]propan-1-amine
CID 115849219
N-[2-(3-bromothiophen-2-yl)-1-(3,4-difluorophenyl)ethyl]propan-1-amine
CID 63412597
N-[2-(3-bromothiophen-2-yl)-1-thiophen-3-ylethyl]propan-1-amine
CID 62602066
N-[2-(3-bromothiophen-2-yl)-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 63414681
N-[2-(3-bromothiophen-2-yl)-1-(2,4-dimethylphenyl)ethyl]propan-1-amine
CID 115849158
N-[2-(3-bromothiophen-2-yl)-1-(6-methyl-3-pyridinyl)ethyl]propan-1-amine
CID 105139481
[2-(3-bromothiophen-2-yl)-1-(3,5-dimethylphenyl)ethyl]hydrazine
CID 105299572
N-[2-(3-bromothiophen-2-yl)-1-(2,6-difluoro-3-methylphenyl)ethyl]propan-1-amine
CID 115849084
N-[2-(3-bromothiophen-2-yl)-1-thiophen-2-ylethyl]propan-1-amine
CID 62608324
N-[1-(3-chloro-5-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 104996982
N-[2-(3-bromothiophen-2-yl)-1-(4-fluoro-2-methylphenyl)ethyl]propan-1-amine
CID 81277471

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromothiophen-2-yl)-1-(3-chloro-5-methylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromothiophen-2-yl)-1-(3-chloro-5-methylphenyl)ethyl]propan-1-amine (CID 115848866) is N-[2-(3-bromothiophen-2-yl)-1-(3-chloro-5-methylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromothiophen-2-yl)-1-(3-chloro-5-methylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromothiophen-2-yl)-1-(3-chloro-5-methylphenyl)ethyl]propan-1-amine is CCCNC(Cc1sccc1Br)c1cc(C)cc(Cl)c1.
What is the InChIKey of N-[2-(3-bromothiophen-2-yl)-1-(3-chloro-5-methylphenyl)ethyl]propan-1-amine?
The InChIKey is SELLYSMJBNBKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNS/c1-3-5-19-15(10-16-14(17)4-6-20-16)12-7-11(2)8-13(18)9-12/h4,6-9,15,19H,3,5,10H2,1-2H3.
What are the key properties of N-[2-(3-bromothiophen-2-yl)-1-(3-chloro-5-methylphenyl)ethyl]propan-1-amine?
N-[2-(3-bromothiophen-2-yl)-1-(3-chloro-5-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-[2-(3-bromothiophen-2-yl)-1-(3-chloro-5-methylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 115848866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).