3-chloro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]aniline

C12H19ClN2S — CID 112657683

IUPAC3-chloro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]aniline
SMILESCSCC(C)N(C)Cc1c(N)cccc1Cl
InChIInChI=1S/C12H19ClN2S/c1-9(8-16-3)15(2)7-10-11(13)5-4-6-12(10)14/h4-6,9H,7-8,14H2,1-3H3
InChIKeyDHNLVNBTOIUXND-UHFFFAOYSA-N
MW258.82 g/mol
LogP3.11
Rot. Bonds5

About 3-chloro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]aniline

3-chloro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]aniline (PubChem CID 112657683) has the molecular formula C12H19ClN2S and a molecular weight of 258.82 g/mol. Its IUPAC name is 3-chloro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]aniline
PubChem CID112657683
Molecular FormulaC12H19ClN2S
Molecular Weight258.82 g/mol
Exact Mass258.10
IUPAC Name3-chloro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]aniline
SMILESCSCC(C)N(C)Cc1c(N)cccc1Cl
InChIInChI=1S/C12H19ClN2S/c1-9(8-16-3)15(2)7-10-11(13)5-4-6-12(10)14/h4-6,9H,7-8,14H2,1-3H3
InChIKeyDHNLVNBTOIUXND-UHFFFAOYSA-N
XLogP3.11
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.82
LogP ≤ 53.11
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-chloro-2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline
CID 63747634
3-fluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline
CID 112657608
3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline
CID 43272505
2-amino-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenol
CID 112657650
3-chloro-2-[[2-ethoxyethyl(methyl)amino]methyl]aniline
CID 81053515
3-chloro-2-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748650
2-[[(4-bromophenyl)methyl-methylamino]methyl]-3-chloroaniline
CID 63745066
3-chloro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]aniline
CID 55241864
1-(2-chlorophenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethanone
CID 112662106
2-butyl-3-chloroaniline
CID 14012386
3-chloro-2-[[(2-fluorophenyl)methyl-methylamino]methyl]aniline
CID 63747627
3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline
CID 43349648

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]aniline?
The IUPAC name of 3-chloro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]aniline (CID 112657683) is 3-chloro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]aniline.
What is the SMILES notation for 3-chloro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]aniline?
The canonical SMILES for 3-chloro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]aniline is CSCC(C)N(C)Cc1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]aniline?
The InChIKey is DHNLVNBTOIUXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2S/c1-9(8-16-3)15(2)7-10-11(13)5-4-6-12(10)14/h4-6,9H,7-8,14H2,1-3H3.
What are the key properties of 3-chloro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]aniline?
3-chloro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]aniline has a molecular weight of 258.82 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]aniline is sourced from PubChem (CID 112657683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).