2-chloro-N-methyl-6-(methylaminomethyl)-N-(3-methylsulfanylpropyl)aniline

C13H21ClN2S — CID 114237576

IUPAC2-chloro-N-methyl-6-(methylaminomethyl)-N-(3-methylsulfanylpropyl)aniline
SMILESCNCc1cccc(Cl)c1N(C)CCCSC
InChIInChI=1S/C13H21ClN2S/c1-15-10-11-6-4-7-12(14)13(11)16(2)8-5-9-17-3/h4,6-7,15H,5,8-10H2,1-3H3
InChIKeySICSFUCNYDIXHY-UHFFFAOYSA-N
MW272.84 g/mol
LogP3.25
Rot. Bonds7

About 2-chloro-N-methyl-6-(methylaminomethyl)-N-(3-methylsulfanylpropyl)aniline

2-chloro-N-methyl-6-(methylaminomethyl)-N-(3-methylsulfanylpropyl)aniline (PubChem CID 114237576) has the molecular formula C13H21ClN2S and a molecular weight of 272.84 g/mol. Its IUPAC name is 2-chloro-N-methyl-6-(methylaminomethyl)-N-(3-methylsulfanylpropyl)aniline.

Molecular Properties

Compound Name2-chloro-N-methyl-6-(methylaminomethyl)-N-(3-methylsulfanylpropyl)aniline
PubChem CID114237576
Molecular FormulaC13H21ClN2S
Molecular Weight272.84 g/mol
Exact Mass272.11
IUPAC Name2-chloro-N-methyl-6-(methylaminomethyl)-N-(3-methylsulfanylpropyl)aniline
SMILESCNCc1cccc(Cl)c1N(C)CCCSC
InChIInChI=1S/C13H21ClN2S/c1-15-10-11-6-4-7-12(14)13(11)16(2)8-5-9-17-3/h4,6-7,15H,5,8-10H2,1-3H3
InChIKeySICSFUCNYDIXHY-UHFFFAOYSA-N
XLogP3.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.84
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-chloro-N-ethyl-6-(methylaminomethyl)aniline
CID 114068112
2-[2-chloro-N-methyl-6-(methylaminomethyl)anilino]-N-ethylacetamide
CID 114068290
3-chloro-2-N,2-N-dimethyl-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 43739685
2-[(cyclopropylamino)methyl]-6-fluoro-N-methyl-N-(2-methylsulfanylethyl)aniline
CID 114068816
2-chloro-N-ethyl-6-(methylaminomethyl)-N-(2-methylbutyl)aniline
CID 114068616
2-[2-chloro-N-ethyl-6-(methylaminomethyl)anilino]-N-methylacetamide
CID 114068279
2-chloro-6-(methylaminomethyl)phenol;hydrochloride
CID 135396200
1-(3-chloro-2-ethoxyphenyl)-N-methylmethanamine
CID 58664109
2-[(tert-butylamino)methyl]-6-chloro-N-methyl-N-propan-2-ylaniline
CID 114068118
1-(2,6-dichlorophenyl)-N-methylmethanamine;ethane
CID 142839804
3-chloro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 104834578
2-chloro-N-(4-methylsulfanylbutyl)aniline
CID 103087203

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-6-(methylaminomethyl)-N-(3-methylsulfanylpropyl)aniline?
The IUPAC name of 2-chloro-N-methyl-6-(methylaminomethyl)-N-(3-methylsulfanylpropyl)aniline (CID 114237576) is 2-chloro-N-methyl-6-(methylaminomethyl)-N-(3-methylsulfanylpropyl)aniline.
What is the SMILES notation for 2-chloro-N-methyl-6-(methylaminomethyl)-N-(3-methylsulfanylpropyl)aniline?
The canonical SMILES for 2-chloro-N-methyl-6-(methylaminomethyl)-N-(3-methylsulfanylpropyl)aniline is CNCc1cccc(Cl)c1N(C)CCCSC.
What is the InChIKey of 2-chloro-N-methyl-6-(methylaminomethyl)-N-(3-methylsulfanylpropyl)aniline?
The InChIKey is SICSFUCNYDIXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2S/c1-15-10-11-6-4-7-12(14)13(11)16(2)8-5-9-17-3/h4,6-7,15H,5,8-10H2,1-3H3.
What are the key properties of 2-chloro-N-methyl-6-(methylaminomethyl)-N-(3-methylsulfanylpropyl)aniline?
2-chloro-N-methyl-6-(methylaminomethyl)-N-(3-methylsulfanylpropyl)aniline has a molecular weight of 272.84 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-6-(methylaminomethyl)-N-(3-methylsulfanylpropyl)aniline is sourced from PubChem (CID 114237576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).