2-N-[(3-bromothiophen-2-yl)methyl]-2-N-ethylbenzene-1,2-diamine

C13H15BrN2S — CID 62100839

IUPAC2-N-[(3-bromothiophen-2-yl)methyl]-2-N-ethylbenzene-1,2-diamine
SMILESCCN(Cc1sccc1Br)c1ccccc1N
InChIInChI=1S/C13H15BrN2S/c1-2-16(9-13-10(14)7-8-17-13)12-6-4-3-5-11(12)15/h3-8H,2,9,15H2,1H3
InChIKeyOFIRMPQEXADSQY-UHFFFAOYSA-N
MW311.25 g/mol
LogP4.12
Rot. Bonds4

About 2-N-[(3-bromothiophen-2-yl)methyl]-2-N-ethylbenzene-1,2-diamine

2-N-[(3-bromothiophen-2-yl)methyl]-2-N-ethylbenzene-1,2-diamine (PubChem CID 62100839) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 2-N-[(3-bromothiophen-2-yl)methyl]-2-N-ethylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3-bromothiophen-2-yl)methyl]-2-N-ethylbenzene-1,2-diamine
PubChem CID62100839
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name2-N-[(3-bromothiophen-2-yl)methyl]-2-N-ethylbenzene-1,2-diamine
SMILESCCN(Cc1sccc1Br)c1ccccc1N
InChIInChI=1S/C13H15BrN2S/c1-2-16(9-13-10(14)7-8-17-13)12-6-4-3-5-11(12)15/h3-8H,2,9,15H2,1H3
InChIKeyOFIRMPQEXADSQY-UHFFFAOYSA-N
XLogP4.12
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-ethyl-2-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 61437146
N-[(3-bromothiophen-2-yl)methyl]-N-ethyl-4-fluoroaniline
CID 63456509
N-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-fluoroaniline
CID 63457156
2-N-[(2-bromo-5-methoxyphenyl)methyl]-2-N-ethylbenzene-1,2-diamine
CID 65323306
2-N-ethyl-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine
CID 54948094
2-N-[(3-bromothiophen-2-yl)methyl]-2-N-methylpropane-1,2-diamine
CID 119924744
2-N-ethyl-2-N-[(3-methyl-2-pyridinyl)methyl]benzene-1,2-diamine
CID 112650618
N-[(3-bromothiophen-2-yl)methyl]-N-methylpropan-1-amine
CID 48542145
N-[(3-bromothiophen-2-yl)methyl]-N-ethylazetidin-3-amine
CID 66182570
2-[2-(3-bromothiophen-2-yl)-1-hydrazinylethyl]aniline
CID 105223929
2-N-ethyl-2-N-[(2-methyltetrazol-5-yl)methyl]benzene-1,2-diamine
CID 107043699
1-(2-aminophenyl)-2-(3-bromothiophen-2-yl)ethanone
CID 64829244

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-bromothiophen-2-yl)methyl]-2-N-ethylbenzene-1,2-diamine?
The IUPAC name of 2-N-[(3-bromothiophen-2-yl)methyl]-2-N-ethylbenzene-1,2-diamine (CID 62100839) is 2-N-[(3-bromothiophen-2-yl)methyl]-2-N-ethylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-[(3-bromothiophen-2-yl)methyl]-2-N-ethylbenzene-1,2-diamine?
The canonical SMILES for 2-N-[(3-bromothiophen-2-yl)methyl]-2-N-ethylbenzene-1,2-diamine is CCN(Cc1sccc1Br)c1ccccc1N.
What is the InChIKey of 2-N-[(3-bromothiophen-2-yl)methyl]-2-N-ethylbenzene-1,2-diamine?
The InChIKey is OFIRMPQEXADSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-2-16(9-13-10(14)7-8-17-13)12-6-4-3-5-11(12)15/h3-8H,2,9,15H2,1H3.
What are the key properties of 2-N-[(3-bromothiophen-2-yl)methyl]-2-N-ethylbenzene-1,2-diamine?
2-N-[(3-bromothiophen-2-yl)methyl]-2-N-ethylbenzene-1,2-diamine has a molecular weight of 311.25 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-bromothiophen-2-yl)methyl]-2-N-ethylbenzene-1,2-diamine is sourced from PubChem (CID 62100839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).