N'-[1-(3-bromophenyl)ethyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine

C16H21BrN2S — CID 43094623

IUPACN'-[1-(3-bromophenyl)ethyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
SMILESCC(NCC(c1cccs1)N(C)C)c1cccc(Br)c1
InChIInChI=1S/C16H21BrN2S/c1-12(13-6-4-7-14(17)10-13)18-11-15(19(2)3)16-8-5-9-20-16/h4-10,12,15,18H,11H2,1-3H3
InChIKeyITOVNNUNRSPJNM-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.46
Rot. Bonds6

About N'-[1-(3-bromophenyl)ethyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine

N'-[1-(3-bromophenyl)ethyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine (PubChem CID 43094623) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is N'-[1-(3-bromophenyl)ethyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-(3-bromophenyl)ethyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
PubChem CID43094623
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC NameN'-[1-(3-bromophenyl)ethyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
SMILESCC(NCC(c1cccs1)N(C)C)c1cccc(Br)c1
InChIInChI=1S/C16H21BrN2S/c1-12(13-6-4-7-14(17)10-13)18-11-15(19(2)3)16-8-5-9-20-16/h4-10,12,15,18H,11H2,1-3H3
InChIKeyITOVNNUNRSPJNM-UHFFFAOYSA-N
XLogP4.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromophenyl)-2-(1-thiophen-2-ylethylamino)ethanol
CID 54938378
N'-[1-(3-bromophenyl)ethyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 43202354
(1R)-1-(3-bromophenyl)-N-(1-thiophen-2-ylethyl)ethanamine
CID 81372236
N'-[1-(5-bromofuran-2-yl)ethyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 104652184
4-[1-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]ethyl]benzonitrile
CID 43205885
N-[(1S)-1-(3-bromophenyl)ethyl]-2-methyl-1-thiophen-2-ylpropan-1-amine
CID 81382664
N-[1-(3-bromophenyl)ethyl]-1-thiophen-2-ylpropan-1-amine
CID 43673198
N,N-dimethyl-N'-(2-methyl-1-thiophen-2-ylpropyl)-1-thiophen-2-ylethane-1,2-diamine
CID 43770180
(2R)-1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propan-2-ol
CID 93082223
1-(3-bromophenyl)-N-[(1S)-1-thiophen-2-ylethyl]propan-1-amine
CID 81398672
(1S)-1-(3-bromophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 81380969
2-amino-3-[[(1R)-1-(3-bromophenyl)ethyl]amino]propanoic acid
CID 103257311

Frequently Asked Questions

What is the IUPAC name of N'-[1-(3-bromophenyl)ethyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The IUPAC name of N'-[1-(3-bromophenyl)ethyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine (CID 43094623) is N'-[1-(3-bromophenyl)ethyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine.
What is the SMILES notation for N'-[1-(3-bromophenyl)ethyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The canonical SMILES for N'-[1-(3-bromophenyl)ethyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine is CC(NCC(c1cccs1)N(C)C)c1cccc(Br)c1.
What is the InChIKey of N'-[1-(3-bromophenyl)ethyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The InChIKey is ITOVNNUNRSPJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-12(13-6-4-7-14(17)10-13)18-11-15(19(2)3)16-8-5-9-20-16/h4-10,12,15,18H,11H2,1-3H3.
What are the key properties of N'-[1-(3-bromophenyl)ethyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
N'-[1-(3-bromophenyl)ethyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine has a molecular weight of 353.33 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3-bromophenyl)ethyl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine is sourced from PubChem (CID 43094623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).