3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine

C11H11BrN2S — CID 117040915

IUPAC3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine
SMILESCN(c1cccc(N)c1)c1cc(Br)cs1
InChIInChI=1S/C11H11BrN2S/c1-14(11-5-8(12)7-15-11)10-4-2-3-9(13)6-10/h2-7H,13H2,1H3
InChIKeyLPNDIFKJROXFBT-UHFFFAOYSA-N
MW283.19 g/mol
LogP3.86
Rot. Bonds2

About 3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine

3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine (PubChem CID 117040915) has the molecular formula C11H11BrN2S and a molecular weight of 283.19 g/mol. Its IUPAC name is 3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine
PubChem CID117040915
Molecular FormulaC11H11BrN2S
Molecular Weight283.19 g/mol
Exact Mass281.98
IUPAC Name3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine
SMILESCN(c1cccc(N)c1)c1cc(Br)cs1
InChIInChI=1S/C11H11BrN2S/c1-14(11-5-8(12)7-15-11)10-4-2-3-9(13)6-10/h2-7H,13H2,1H3
InChIKeyLPNDIFKJROXFBT-UHFFFAOYSA-N
XLogP3.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 53.86
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

3-N-[4-(3-amino-N-methylanilino)phenyl]-3-N-methylbenzene-1,3-diamine
CID 70215054
3-[(4-bromothiophen-2-yl)-(dimethylamino)methyl]aniline
CID 116906942
1-N-(4-bromothiophen-2-yl)-4-fluoro-1-N-methylbenzene-1,2-diamine
CID 115124770
3-N-methyl-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-diamine
CID 117028883
3-N-(4-tert-butylphenyl)-3-N-methylbenzene-1,3-diamine
CID 117028859
N-(3-aminophenyl)-3-bromo-N-methylbenzenesulfonamide
CID 61297692
3-N-[(5-bromothiophen-2-yl)methyl]-3-N-methylbenzene-1,3-diamine
CID 61295641
N-(3-aminophenyl)-3-bromo-N-methylbenzamide
CID 61296754
3-N-[2-(3-bromophenyl)ethyl]-3-N-methylbenzene-1,3-diamine
CID 117041027
3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline
CID 115212023
3-N,3-N-bis(2-methoxyethyl)benzene-1,3-diamine
CID 43587927
CID 141280926
CID 141280926

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine (CID 117040915) is 3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine is CN(c1cccc(N)c1)c1cc(Br)cs1.
What is the InChIKey of 3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine?
The InChIKey is LPNDIFKJROXFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2S/c1-14(11-5-8(12)7-15-11)10-4-2-3-9(13)6-10/h2-7H,13H2,1H3.
What are the key properties of 3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine?
3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine has a molecular weight of 283.19 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-bromothiophen-2-yl)-3-N-methylbenzene-1,3-diamine is sourced from PubChem (CID 117040915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).