4-bromo-2-N-methyl-2-N-(thiolan-3-yl)benzene-1,2-diamine

C11H15BrN2S — CID 65343311

IUPAC4-bromo-2-N-methyl-2-N-(thiolan-3-yl)benzene-1,2-diamine
SMILESCN(c1cc(Br)ccc1N)C1CCSC1
InChIInChI=1S/C11H15BrN2S/c1-14(9-4-5-15-7-9)11-6-8(12)2-3-10(11)13/h2-3,6,9H,4-5,7,13H2,1H3
InChIKeyANWJEXLLQDMGAR-UHFFFAOYSA-N
MW287.23 g/mol
LogP2.97
Rot. Bonds2

About 4-bromo-2-N-methyl-2-N-(thiolan-3-yl)benzene-1,2-diamine

4-bromo-2-N-methyl-2-N-(thiolan-3-yl)benzene-1,2-diamine (PubChem CID 65343311) has the molecular formula C11H15BrN2S and a molecular weight of 287.23 g/mol. Its IUPAC name is 4-bromo-2-N-methyl-2-N-(thiolan-3-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-methyl-2-N-(thiolan-3-yl)benzene-1,2-diamine
PubChem CID65343311
Molecular FormulaC11H15BrN2S
Molecular Weight287.23 g/mol
Exact Mass286.01
IUPAC Name4-bromo-2-N-methyl-2-N-(thiolan-3-yl)benzene-1,2-diamine
SMILESCN(c1cc(Br)ccc1N)C1CCSC1
InChIInChI=1S/C11H15BrN2S/c1-14(9-4-5-15-7-9)11-6-8(12)2-3-10(11)13/h2-3,6,9H,4-5,7,13H2,1H3
InChIKeyANWJEXLLQDMGAR-UHFFFAOYSA-N
XLogP2.97
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 52.97
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

4-bromo-2-N-cyclopropyl-2-N-methylbenzene-1,2-diamine
CID 65343671
4-bromo-N'-hydroxy-2-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
CID 114903894
methyl 4-amino-3-[methyl(thiolan-3-yl)amino]benzoate
CID 82784822
N-[4-bromo-2-(methylaminomethyl)phenyl]-N-methylthiolan-3-amine
CID 114061750
4-amino-N-ethyl-3-[methyl(thiolan-3-yl)amino]benzenesulfonamide
CID 82898648
4-N-methyl-4-N-(thiolan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 43296414
N-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-N-methylthiolan-3-amine
CID 63368232
4-N-methyl-4-N-(thiolan-3-yl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747275
4-N-methyl-4-N-[(3R)-thiolan-3-yl]benzene-1,4-diamine
CID 93278897
3-bromo-4-[methyl(thiolan-3-yl)amino]benzenecarbothioamide
CID 82804712
2-N-methyl-2-N-(thian-4-yl)benzene-1,2-diamine
CID 83838961
6-amino-7-[methyl(thiolan-3-yl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 43455627

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-methyl-2-N-(thiolan-3-yl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-methyl-2-N-(thiolan-3-yl)benzene-1,2-diamine (CID 65343311) is 4-bromo-2-N-methyl-2-N-(thiolan-3-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-methyl-2-N-(thiolan-3-yl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-methyl-2-N-(thiolan-3-yl)benzene-1,2-diamine is CN(c1cc(Br)ccc1N)C1CCSC1.
What is the InChIKey of 4-bromo-2-N-methyl-2-N-(thiolan-3-yl)benzene-1,2-diamine?
The InChIKey is ANWJEXLLQDMGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2S/c1-14(9-4-5-15-7-9)11-6-8(12)2-3-10(11)13/h2-3,6,9H,4-5,7,13H2,1H3.
What are the key properties of 4-bromo-2-N-methyl-2-N-(thiolan-3-yl)benzene-1,2-diamine?
4-bromo-2-N-methyl-2-N-(thiolan-3-yl)benzene-1,2-diamine has a molecular weight of 287.23 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-methyl-2-N-(thiolan-3-yl)benzene-1,2-diamine is sourced from PubChem (CID 65343311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).