2-chloro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline

C13H21ClN2S — CID 112661035

IUPAC2-chloro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline
SMILESCCC(CSC)N(C)Cc1ccc(N)c(Cl)c1
InChIInChI=1S/C13H21ClN2S/c1-4-11(9-17-3)16(2)8-10-5-6-13(15)12(14)7-10/h5-7,11H,4,8-9,15H2,1-3H3
InChIKeyDRKZFUQOZBVYPN-UHFFFAOYSA-N
MW272.85 g/mol
LogP3.50
Rot. Bonds6

About 2-chloro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline

2-chloro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline (PubChem CID 112661035) has the molecular formula C13H21ClN2S and a molecular weight of 272.85 g/mol. Its IUPAC name is 2-chloro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline
PubChem CID112661035
Molecular FormulaC13H21ClN2S
Molecular Weight272.85 g/mol
Exact Mass272.11
IUPAC Name2-chloro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline
SMILESCCC(CSC)N(C)Cc1ccc(N)c(Cl)c1
InChIInChI=1S/C13H21ClN2S/c1-4-11(9-17-3)16(2)8-10-5-6-13(15)12(14)7-10/h5-7,11H,4,8-9,15H2,1-3H3
InChIKeyDRKZFUQOZBVYPN-UHFFFAOYSA-N
XLogP3.50
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.85
LogP ≤ 53.50
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

2-amino-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenol
CID 112657650
4-(aminomethyl)-2-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 112657239
4-[3-[methyl(1-methylsulfanylbutan-2-yl)amino]propyl]aniline
CID 112660972
N-methyl-1-methylsulfanyl-N-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)butan-2-amine
CID 112660977
N-methyl-1-methylsulfanyl-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]butan-2-amine
CID 115987823
3-fluoro-2-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline
CID 112657608
N-[[4-(aminomethyl)furan-2-yl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine
CID 112665740
N-(3-amino-4-chlorophenyl)-3-[methyl(1-methylsulfanylbutan-2-yl)amino]propanamide
CID 115985375
methyl 2-fluoro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]benzoate
CID 103909616
6-chloro-2-N-methyl-2-N-(1-methylsulfanylbutan-2-yl)pyridine-2,3-diamine
CID 112656901
N-[(2,6-dichloro-3-pyridinyl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine
CID 106993912
N-[(4-chlorothieno[2,3-d]pyrimidin-2-yl)methyl]-N-methyl-1-methylsulfanylbutan-2-amine
CID 112658823

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline?
The IUPAC name of 2-chloro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline (CID 112661035) is 2-chloro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline.
What is the SMILES notation for 2-chloro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline?
The canonical SMILES for 2-chloro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline is CCC(CSC)N(C)Cc1ccc(N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline?
The InChIKey is DRKZFUQOZBVYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2S/c1-4-11(9-17-3)16(2)8-10-5-6-13(15)12(14)7-10/h5-7,11H,4,8-9,15H2,1-3H3.
What are the key properties of 2-chloro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline?
2-chloro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline has a molecular weight of 272.85 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]aniline is sourced from PubChem (CID 112661035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).