3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)aniline

C14H23ClN2OS — CID 112662307

IUPAC3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)aniline
SMILESCOCCNCc1c(Cl)cccc1N(C)CCSC
InChIInChI=1S/C14H23ClN2OS/c1-17(8-10-19-3)14-6-4-5-13(15)12(14)11-16-7-9-18-2/h4-6,16H,7-11H2,1-3H3
InChIKeyPXZDVJFXUAFKFO-UHFFFAOYSA-N
MW302.87 g/mol
LogP2.88
Rot. Bonds9

About 3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)aniline

3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)aniline (PubChem CID 112662307) has the molecular formula C14H23ClN2OS and a molecular weight of 302.87 g/mol. Its IUPAC name is 3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)aniline.

Molecular Properties

Compound Name3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)aniline
PubChem CID112662307
Molecular FormulaC14H23ClN2OS
Molecular Weight302.87 g/mol
Exact Mass302.12
IUPAC Name3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)aniline
SMILESCOCCNCc1c(Cl)cccc1N(C)CCSC
InChIInChI=1S/C14H23ClN2OS/c1-17(8-10-19-3)14-6-4-5-13(15)12(14)11-16-7-9-18-2/h4-6,16H,7-11H2,1-3H3
InChIKeyPXZDVJFXUAFKFO-UHFFFAOYSA-N
XLogP2.88
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.87
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-2-[(2-methoxyethylamino)methyl]-N-methylanilino]ethanol
CID 63059522
3-[3-chloro-2-[(2-methoxyethylamino)methyl]-N-methylanilino]-N-methylpropanamide
CID 106916724
3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 63058645
3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline
CID 63060562
N-butyl-3-chloro-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline
CID 63058912
N-butan-2-yl-3-chloro-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline
CID 63058596
3-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 63551760
3-chloro-N-cyclopentyl-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline
CID 63059854
N-[(2-chloro-6-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63806578
N-[[2-chloro-6-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 114320091
N-[(2-chloro-6-propoxyphenyl)methyl]-2-methoxyethanamine
CID 114320190
N-[(2-chloro-6-pyrimidin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63804632

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)aniline?
The IUPAC name of 3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)aniline (CID 112662307) is 3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)aniline.
What is the SMILES notation for 3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)aniline?
The canonical SMILES for 3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)aniline is COCCNCc1c(Cl)cccc1N(C)CCSC.
What is the InChIKey of 3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)aniline?
The InChIKey is PXZDVJFXUAFKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2OS/c1-17(8-10-19-3)14-6-4-5-13(15)12(14)11-16-7-9-18-2/h4-6,16H,7-11H2,1-3H3.
What are the key properties of 3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)aniline?
3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)aniline has a molecular weight of 302.87 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)aniline is sourced from PubChem (CID 112662307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).