1-(4-bromo-2-chlorophenyl)-N'-methyl-N'-(1-thiophen-2-ylethyl)propane-1,3-diamine

C16H20BrClN2S — CID 82777674

IUPAC1-(4-bromo-2-chlorophenyl)-N'-methyl-N'-(1-thiophen-2-ylethyl)propane-1,3-diamine
SMILESCC(c1cccs1)N(C)CCC(N)c1ccc(Br)cc1Cl
InChIInChI=1S/C16H20BrClN2S/c1-11(16-4-3-9-21-16)20(2)8-7-15(19)13-6-5-12(17)10-14(13)18/h3-6,9-11,15H,7-8,19H2,1-2H3
InChIKeyCBFYAYWDRHWXLP-UHFFFAOYSA-N
MW387.77 g/mol
LogP5.25
Rot. Bonds6

About 1-(4-bromo-2-chlorophenyl)-N'-methyl-N'-(1-thiophen-2-ylethyl)propane-1,3-diamine

1-(4-bromo-2-chlorophenyl)-N'-methyl-N'-(1-thiophen-2-ylethyl)propane-1,3-diamine (PubChem CID 82777674) has the molecular formula C16H20BrClN2S and a molecular weight of 387.77 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-N'-methyl-N'-(1-thiophen-2-ylethyl)propane-1,3-diamine.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-N'-methyl-N'-(1-thiophen-2-ylethyl)propane-1,3-diamine
PubChem CID82777674
Molecular FormulaC16H20BrClN2S
Molecular Weight387.77 g/mol
Exact Mass386.02
IUPAC Name1-(4-bromo-2-chlorophenyl)-N'-methyl-N'-(1-thiophen-2-ylethyl)propane-1,3-diamine
SMILESCC(c1cccs1)N(C)CCC(N)c1ccc(Br)cc1Cl
InChIInChI=1S/C16H20BrClN2S/c1-11(16-4-3-9-21-16)20(2)8-7-15(19)13-6-5-12(17)10-14(13)18/h3-6,9-11,15H,7-8,19H2,1-2H3
InChIKeyCBFYAYWDRHWXLP-UHFFFAOYSA-N
XLogP5.25
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.77
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromo-2-chlorophenyl)-N'-methyl-N'-(1-thiophen-2-ylethyl)propane-1,3-diamine with MolForge

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Related Compounds

1-(2-bromophenyl)-N'-methyl-N'-(1-thiophen-2-ylethyl)propane-1,3-diamine
CID 62630300
1-(4-bromo-2-chlorophenyl)-N'-(cyclopropylmethyl)-N'-methylpropane-1,3-diamine
CID 82779425
2-[[3-amino-3-(4-bromo-2-chlorophenyl)propyl]-(2-hydroxyethyl)amino]ethanol
CID 82778830
(1S)-1-(4-bromo-2-chlorophenyl)hexan-1-amine
CID 171223632
(1R)-1-(4-bromo-2-chlorophenyl)pentan-1-amine;hydrochloride
CID 171204059
N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-thiophen-2-ylbutan-1-amine
CID 82774195
1-(3-bromo-4-chlorophenyl)-N-methyl-N-(1-thiophen-2-ylethyl)ethane-1,2-diamine
CID 83230279
1-N-methyl-1-N-(1-thiophen-2-ylethyl)hexane-1,5-diamine
CID 82853429
1-(2-bromophenyl)-3-[methyl(1-thiophen-2-ylethyl)amino]propan-1-ol
CID 62625441
1-(4-bromo-2-chlorophenyl)-N'-cyclopropyl-N'-propylpropane-1,3-diamine
CID 82780047
N-[2-(4-bromophenoxy)ethyl]-N-methyl-1-thiophen-2-ylethanamine
CID 60700084
1-(4-bromo-2-chlorophenyl)-3-[methyl(2-thiophen-2-ylethyl)amino]propan-1-ol
CID 82776938

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-N'-methyl-N'-(1-thiophen-2-ylethyl)propane-1,3-diamine?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-N'-methyl-N'-(1-thiophen-2-ylethyl)propane-1,3-diamine (CID 82777674) is 1-(4-bromo-2-chlorophenyl)-N'-methyl-N'-(1-thiophen-2-ylethyl)propane-1,3-diamine.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-N'-methyl-N'-(1-thiophen-2-ylethyl)propane-1,3-diamine?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-N'-methyl-N'-(1-thiophen-2-ylethyl)propane-1,3-diamine is CC(c1cccs1)N(C)CCC(N)c1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-N'-methyl-N'-(1-thiophen-2-ylethyl)propane-1,3-diamine?
The InChIKey is CBFYAYWDRHWXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN2S/c1-11(16-4-3-9-21-16)20(2)8-7-15(19)13-6-5-12(17)10-14(13)18/h3-6,9-11,15H,7-8,19H2,1-2H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-N'-methyl-N'-(1-thiophen-2-ylethyl)propane-1,3-diamine?
1-(4-bromo-2-chlorophenyl)-N'-methyl-N'-(1-thiophen-2-ylethyl)propane-1,3-diamine has a molecular weight of 387.77 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-N'-methyl-N'-(1-thiophen-2-ylethyl)propane-1,3-diamine is sourced from PubChem (CID 82777674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).