N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine

C15H24ClNOS — CID 107761637

IUPACN-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Cl)cc1SC(C)C(C)C
InChIInChI=1S/C15H24ClNOS/c1-11(2)12(3)19-15-9-14(16)6-5-13(15)10-17-7-8-18-4/h5-6,9,11-12,17H,7-8,10H2,1-4H3
InChIKeyIVRSXTOYJDSNAT-UHFFFAOYSA-N
MW301.88 g/mol
LogP4.21
Rot. Bonds8

About N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine

N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 107761637) has the molecular formula C15H24ClNOS and a molecular weight of 301.88 g/mol. Its IUPAC name is N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
PubChem CID107761637
Molecular FormulaC15H24ClNOS
Molecular Weight301.88 g/mol
Exact Mass301.13
IUPAC NameN-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Cl)cc1SC(C)C(C)C
InChIInChI=1S/C15H24ClNOS/c1-11(2)12(3)19-15-9-14(16)6-5-13(15)10-17-7-8-18-4/h5-6,9,11-12,17H,7-8,10H2,1-4H3
InChIKeyIVRSXTOYJDSNAT-UHFFFAOYSA-N
XLogP4.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.88
LogP ≤ 54.21
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-[(4-chloro-2-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 114863829
N-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761609
N-[[4-chloro-2-(2-fluorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 114863981
methyl 2-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylacetate
CID 114864370
N-[(4-chloro-2-thiophen-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 114863790
N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761555
3-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 107772227
N-[[4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 106926720
N'-[(2-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107987659
4-chloro-N-(2-methoxyethyl)-2-[(2-methoxyethylamino)methyl]-N-propan-2-ylaniline
CID 114853037
N-[[4-chloro-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 114864757
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 114853324

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine (CID 107761637) is N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(Cl)cc1SC(C)C(C)C.
What is the InChIKey of N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is IVRSXTOYJDSNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNOS/c1-11(2)12(3)19-15-9-14(16)6-5-13(15)10-17-7-8-18-4/h5-6,9,11-12,17H,7-8,10H2,1-4H3.
What are the key properties of N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 301.88 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 107761637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).