N-(3-bromophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine

C13H21BrN2S — CID 112666233

IUPACN-(3-bromophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
SMILESCSCC(C)N(C)CCNc1cccc(Br)c1
InChIInChI=1S/C13H21BrN2S/c1-11(10-17-3)16(2)8-7-15-13-6-4-5-12(14)9-13/h4-6,9,11,15H,7-8,10H2,1-3H3
InChIKeyIUPLFPMFNFPHFZ-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.54
Rot. Bonds7

About N-(3-bromophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine

N-(3-bromophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine (PubChem CID 112666233) has the molecular formula C13H21BrN2S and a molecular weight of 317.30 g/mol. Its IUPAC name is N-(3-bromophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-bromophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
PubChem CID112666233
Molecular FormulaC13H21BrN2S
Molecular Weight317.30 g/mol
Exact Mass316.06
IUPAC NameN-(3-bromophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
SMILESCSCC(C)N(C)CCNc1cccc(Br)c1
InChIInChI=1S/C13H21BrN2S/c1-11(10-17-3)16(2)8-7-15-13-6-4-5-12(14)9-13/h4-6,9,11,15H,7-8,10H2,1-3H3
InChIKeyIUPLFPMFNFPHFZ-UHFFFAOYSA-N
XLogP3.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-bromophenyl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62559074
N-(3-bromophenyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine
CID 63504087
N-(3-bromophenyl)-N'-methyl-N'-(2-methylcyclohexyl)ethane-1,2-diamine
CID 63504280
N-(3-bromophenyl)-N'-(2-methoxyethyl)-N'-(2-methylpropyl)ethane-1,2-diamine
CID 62556159
N-(3-bromophenyl)-N'-[(4-bromothiophen-2-yl)methyl]-N'-methylethane-1,2-diamine
CID 55196446
3-bromo-N-octylaniline
CID 43129310
N-(3-bromophenyl)-N'-ethyl-N'-(2-fluorophenyl)ethane-1,2-diamine
CID 63502362
3-bromo-5-[2-[butan-2-yl(methyl)amino]ethylamino]benzoic acid
CID 114134304
(2S)-1-(3-bromoanilino)butan-2-ol
CID 93345591
N'-methyl-N-(3-methylphenyl)-N'-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112666020
N-(3-bromophenyl)-N'-(furan-3-ylmethyl)-N'-methylethane-1,2-diamine
CID 62558207
N-(3-bromophenyl)-N'-[(5-bromothiophen-3-yl)methyl]-N'-methylethane-1,2-diamine
CID 55197214

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-(3-bromophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine (CID 112666233) is N-(3-bromophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(3-bromophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-(3-bromophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine is CSCC(C)N(C)CCNc1cccc(Br)c1.
What is the InChIKey of N-(3-bromophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine?
The InChIKey is IUPLFPMFNFPHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2S/c1-11(10-17-3)16(2)8-7-15-13-6-4-5-12(14)9-13/h4-6,9,11,15H,7-8,10H2,1-3H3.
What are the key properties of N-(3-bromophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine?
N-(3-bromophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine has a molecular weight of 317.30 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-N'-methyl-N'-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 112666233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).