3-N-[(5-bromothiophen-2-yl)methyl]-3-N-methylbenzene-1,3-diamine

C12H13BrN2S — CID 61295641

IUPAC3-N-[(5-bromothiophen-2-yl)methyl]-3-N-methylbenzene-1,3-diamine
SMILESCN(Cc1ccc(Br)s1)c1cccc(N)c1
InChIInChI=1S/C12H13BrN2S/c1-15(8-11-5-6-12(13)16-11)10-4-2-3-9(14)7-10/h2-7H,8,14H2,1H3
InChIKeyLRPUQQDPDJYVRD-UHFFFAOYSA-N
MW297.22 g/mol
LogP3.73
Rot. Bonds3

About 3-N-[(5-bromothiophen-2-yl)methyl]-3-N-methylbenzene-1,3-diamine

3-N-[(5-bromothiophen-2-yl)methyl]-3-N-methylbenzene-1,3-diamine (PubChem CID 61295641) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is 3-N-[(5-bromothiophen-2-yl)methyl]-3-N-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(5-bromothiophen-2-yl)methyl]-3-N-methylbenzene-1,3-diamine
PubChem CID61295641
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC Name3-N-[(5-bromothiophen-2-yl)methyl]-3-N-methylbenzene-1,3-diamine
SMILESCN(Cc1ccc(Br)s1)c1cccc(N)c1
InChIInChI=1S/C12H13BrN2S/c1-15(8-11-5-6-12(13)16-11)10-4-2-3-9(14)7-10/h2-7H,8,14H2,1H3
InChIKeyLRPUQQDPDJYVRD-UHFFFAOYSA-N
XLogP3.73
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-N-[(5-bromothiophen-2-yl)methyl]-3-N-methylbenzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-[(5-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
CID 115123916
3-N-methyl-3-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,3-diamine
CID 117040974
3-N-[(2-fluorophenyl)methyl]-3-N-methylbenzene-1,3-diamine
CID 39247780
2-N-[(5-bromothiophen-2-yl)methyl]-2-N,3-dimethylpyridine-2,5-diamine
CID 115147983
3-N-methyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine
CID 62698436
2-N-[(5-bromothiophen-2-yl)methyl]-4-chloro-2-N-methylbenzene-1,2-diamine
CID 107466105
4-[(5-bromothiophen-2-yl)methyl-methylamino]benzoic acid
CID 117043131
[2-bromo-4-[(5-bromothiophen-2-yl)methyl-methylamino]phenyl]carbamic acid
CID 141096338
3-[(5-bromothiophen-2-yl)methoxy]aniline
CID 18072503
3-bromo-4-[(N,3-dimethylanilino)methyl]aniline
CID 62003155
N-[(5-bromothiophen-2-yl)methyl]-3-(dimethylamino)-N-methylbenzamide
CID 27839410
4-amino-3-[(5-bromothiophen-2-yl)methyl-methylamino]benzonitrile
CID 115127299

Frequently Asked Questions

What is the IUPAC name of 3-N-[(5-bromothiophen-2-yl)methyl]-3-N-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-[(5-bromothiophen-2-yl)methyl]-3-N-methylbenzene-1,3-diamine (CID 61295641) is 3-N-[(5-bromothiophen-2-yl)methyl]-3-N-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(5-bromothiophen-2-yl)methyl]-3-N-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[(5-bromothiophen-2-yl)methyl]-3-N-methylbenzene-1,3-diamine is CN(Cc1ccc(Br)s1)c1cccc(N)c1.
What is the InChIKey of 3-N-[(5-bromothiophen-2-yl)methyl]-3-N-methylbenzene-1,3-diamine?
The InChIKey is LRPUQQDPDJYVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S/c1-15(8-11-5-6-12(13)16-11)10-4-2-3-9(14)7-10/h2-7H,8,14H2,1H3.
What are the key properties of 3-N-[(5-bromothiophen-2-yl)methyl]-3-N-methylbenzene-1,3-diamine?
3-N-[(5-bromothiophen-2-yl)methyl]-3-N-methylbenzene-1,3-diamine has a molecular weight of 297.22 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(5-bromothiophen-2-yl)methyl]-3-N-methylbenzene-1,3-diamine is sourced from PubChem (CID 61295641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).