N'-[(4-bromothiophen-2-yl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine

C14H26BrN3S — CID 55090281

IUPACN'-[(4-bromothiophen-2-yl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
SMILESCCN(CC)CCNCCN(C)Cc1cc(Br)cs1
InChIInChI=1S/C14H26BrN3S/c1-4-18(5-2)9-7-16-6-8-17(3)11-14-10-13(15)12-19-14/h10,12,16H,4-9,11H2,1-3H3
InChIKeyYRAFSWUJIIFCRZ-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.87
Rot. Bonds10

About N'-[(4-bromothiophen-2-yl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine

N'-[(4-bromothiophen-2-yl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine (PubChem CID 55090281) has the molecular formula C14H26BrN3S and a molecular weight of 348.35 g/mol. Its IUPAC name is N'-[(4-bromothiophen-2-yl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4-bromothiophen-2-yl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
PubChem CID55090281
Molecular FormulaC14H26BrN3S
Molecular Weight348.35 g/mol
Exact Mass347.10
IUPAC NameN'-[(4-bromothiophen-2-yl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
SMILESCCN(CC)CCNCCN(C)Cc1cc(Br)cs1
InChIInChI=1S/C14H26BrN3S/c1-4-18(5-2)9-7-16-6-8-17(3)11-14-10-13(15)12-19-14/h10,12,16H,4-9,11H2,1-3H3
InChIKeyYRAFSWUJIIFCRZ-UHFFFAOYSA-N
XLogP2.87
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N-propylbutane-1,4-diamine
CID 62430992
N'-[(4-bromothiophen-2-yl)methyl]-N-ethyl-N'-methylbutane-1,4-diamine
CID 62430991
N'-[(4-bromophenyl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 62556567
N-[(4-bromothiophen-2-yl)methyl]-N'-(cyclopropylmethyl)-N'-ethylethane-1,2-diamine
CID 63939322
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 62560033
2-[(4-bromothiophen-2-yl)methyl-methylamino]acetaldehyde
CID 62053063
N'-[(4-bromothiophen-2-yl)methyl]-N-(4-chlorophenyl)-N'-methylethane-1,2-diamine
CID 63503741
N-(3-bromophenyl)-N'-[(4-bromothiophen-2-yl)methyl]-N'-methylethane-1,2-diamine
CID 55196446
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 79859514
N'-benzyl-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 62574688
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine
CID 62557238
N-[(4-bromothiophen-2-yl)methyl]-N',N'-bis(2-ethoxyethyl)ethane-1,2-diamine
CID 82944029

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromothiophen-2-yl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[(4-bromothiophen-2-yl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine (CID 55090281) is N'-[(4-bromothiophen-2-yl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[(4-bromothiophen-2-yl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[(4-bromothiophen-2-yl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine is CCN(CC)CCNCCN(C)Cc1cc(Br)cs1.
What is the InChIKey of N'-[(4-bromothiophen-2-yl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine?
The InChIKey is YRAFSWUJIIFCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26BrN3S/c1-4-18(5-2)9-7-16-6-8-17(3)11-14-10-13(15)12-19-14/h10,12,16H,4-9,11H2,1-3H3.
What are the key properties of N'-[(4-bromothiophen-2-yl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine?
N'-[(4-bromothiophen-2-yl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine has a molecular weight of 348.35 g/mol, XLogP of 2.87, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-bromothiophen-2-yl)methyl]-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 55090281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).