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

C15H24ClNOS — CID 107761609

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

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

N-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 107761609) has the molecular formula C15H24ClNOS and a molecular weight of 301.88 g/mol. Its IUPAC name is N-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
PubChem CID107761609
Molecular FormulaC15H24ClNOS
Molecular Weight301.88 g/mol
Exact Mass301.13
IUPAC NameN-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(SC(C)C(C)C)c(Cl)c1
InChIInChI=1S/C15H24ClNOS/c1-11(2)12(3)19-15-6-5-13(9-14(15)16)10-17-7-8-18-4/h5-6,9,11-12,17H,7-8,10H2,1-4H3
InChIKeyJXEBUHOUMLPPSZ-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-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761555
N-[[3-chloro-4-(2-methylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81160691
N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 81160781
N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761637
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847
3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 107772252
N-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81160113
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843684
N-[[3-chloro-4-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 81159226
N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63807890
N-[[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81159551
N-[[3-chloro-4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 81160485

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine (CID 107761609) is N-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(SC(C)C(C)C)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is JXEBUHOUMLPPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNOS/c1-11(2)12(3)19-15-6-5-13(9-14(15)16)10-17-7-8-18-4/h5-6,9,11-12,17H,7-8,10H2,1-4H3.
What are the key properties of N-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
N-[[3-chloro-4-(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-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 107761609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).