N'-[1-(4-bromothiophen-2-yl)ethyl]-N',2,2-trimethylpropane-1,3-diamine

C12H21BrN2S — CID 107355042

IUPACN'-[1-(4-bromothiophen-2-yl)ethyl]-N',2,2-trimethylpropane-1,3-diamine
SMILESCC(c1cc(Br)cs1)N(C)CC(C)(C)CN
InChIInChI=1S/C12H21BrN2S/c1-9(11-5-10(13)6-16-11)15(4)8-12(2,3)7-14/h5-6,9H,7-8,14H2,1-4H3
InChIKeyMPKFQDLDZOJNKI-UHFFFAOYSA-N
MW305.29 g/mol
LogP3.49
Rot. Bonds5

About N'-[1-(4-bromothiophen-2-yl)ethyl]-N',2,2-trimethylpropane-1,3-diamine

N'-[1-(4-bromothiophen-2-yl)ethyl]-N',2,2-trimethylpropane-1,3-diamine (PubChem CID 107355042) has the molecular formula C12H21BrN2S and a molecular weight of 305.29 g/mol. Its IUPAC name is N'-[1-(4-bromothiophen-2-yl)ethyl]-N',2,2-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[1-(4-bromothiophen-2-yl)ethyl]-N',2,2-trimethylpropane-1,3-diamine
PubChem CID107355042
Molecular FormulaC12H21BrN2S
Molecular Weight305.29 g/mol
Exact Mass304.06
IUPAC NameN'-[1-(4-bromothiophen-2-yl)ethyl]-N',2,2-trimethylpropane-1,3-diamine
SMILESCC(c1cc(Br)cs1)N(C)CC(C)(C)CN
InChIInChI=1S/C12H21BrN2S/c1-9(11-5-10(13)6-16-11)15(4)8-12(2,3)7-14/h5-6,9H,7-8,14H2,1-4H3
InChIKeyMPKFQDLDZOJNKI-UHFFFAOYSA-N
XLogP3.49
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N'-[1-(4-bromothiophen-2-yl)ethyl]-N',2,2-trimethylpropane-1,3-diamine with MolForge

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Related Compounds

1-(4-bromothiophen-2-yl)-N,N,2,2-tetramethylbutane-1,4-diamine
CID 116905682
N',2,2-trimethyl-N'-(1-phenylethyl)propane-1,3-diamine;hydrochloride
CID 119928713
2-(4-bromothiophen-2-yl)-2-(2,2-dimethylhydrazinyl)ethanamine
CID 83010765
N'-[(5-bromothiophen-3-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928808
N'-[1-(2,4-dimethylphenyl)ethyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79646619
2-[1-[(3-amino-2,2-dimethylpropyl)-methylamino]ethyl]-4-methylphenol
CID 79645093
1-(4-bromothiophen-2-yl)-1-N,1-N,4-trimethylpentane-1,4-diamine
CID 116905818
(1S)-1-(4-bromothiophen-2-yl)ethanamine
CID 64712232
1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-methylsulfanylethyl)propane-1,2-diamine
CID 112657411
N'-[1-(2,5-difluorophenyl)ethyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928811
[1-(4-bromothiophen-2-yl)-2,2-dimethylpropyl]hydrazine
CID 105222605
N'-benzyl-N'-[1-(4-bromothiophen-2-yl)ethyl]propane-1,3-diamine
CID 107365176

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-bromothiophen-2-yl)ethyl]-N',2,2-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[1-(4-bromothiophen-2-yl)ethyl]-N',2,2-trimethylpropane-1,3-diamine (CID 107355042) is N'-[1-(4-bromothiophen-2-yl)ethyl]-N',2,2-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[1-(4-bromothiophen-2-yl)ethyl]-N',2,2-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[1-(4-bromothiophen-2-yl)ethyl]-N',2,2-trimethylpropane-1,3-diamine is CC(c1cc(Br)cs1)N(C)CC(C)(C)CN.
What is the InChIKey of N'-[1-(4-bromothiophen-2-yl)ethyl]-N',2,2-trimethylpropane-1,3-diamine?
The InChIKey is MPKFQDLDZOJNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2S/c1-9(11-5-10(13)6-16-11)15(4)8-12(2,3)7-14/h5-6,9H,7-8,14H2,1-4H3.
What are the key properties of N'-[1-(4-bromothiophen-2-yl)ethyl]-N',2,2-trimethylpropane-1,3-diamine?
N'-[1-(4-bromothiophen-2-yl)ethyl]-N',2,2-trimethylpropane-1,3-diamine has a molecular weight of 305.29 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-bromothiophen-2-yl)ethyl]-N',2,2-trimethylpropane-1,3-diamine is sourced from PubChem (CID 107355042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).