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

C14H22ClNOS — CID 81160691

IUPACN-[[3-chloro-4-(2-methylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(SCC(C)C)c(Cl)c1
InChIInChI=1S/C14H22ClNOS/c1-11(2)10-18-14-5-4-12(8-13(14)15)9-16-6-7-17-3/h4-5,8,11,16H,6-7,9-10H2,1-3H3
InChIKeyIUZIAINGQHZXGN-UHFFFAOYSA-N
MW287.86 g/mol
LogP3.82
Rot. Bonds8

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

N-[[3-chloro-4-(2-methylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 81160691) has the molecular formula C14H22ClNOS and a molecular weight of 287.86 g/mol. Its IUPAC name is N-[[3-chloro-4-(2-methylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(2-methylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine
PubChem CID81160691
Molecular FormulaC14H22ClNOS
Molecular Weight287.86 g/mol
Exact Mass287.11
IUPAC NameN-[[3-chloro-4-(2-methylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(SCC(C)C)c(Cl)c1
InChIInChI=1S/C14H22ClNOS/c1-11(2)10-18-14-5-4-12(8-13(14)15)9-16-6-7-17-3/h4-5,8,11,16H,6-7,9-10H2,1-3H3
InChIKeyIUZIAINGQHZXGN-UHFFFAOYSA-N
XLogP3.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.86
LogP ≤ 53.82
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

2-methoxy-N-[[4-(2-methylpropylsulfanyl)phenyl]methyl]ethanamine
CID 63807612
N-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761609
N-[[3-chloro-4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81160113
N-[[3-chloro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine
CID 81159850
N-[[3-chloro-4-(3-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 81160781
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847
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
1-[3-chloro-4-(2-methylpropylsulfanyl)phenyl]propan-2-amine
CID 81160849
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
N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]-2-methoxyethanamine
CID 65365160

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(2-methylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-chloro-4-(2-methylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine (CID 81160691) is N-[[3-chloro-4-(2-methylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-chloro-4-(2-methylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-chloro-4-(2-methylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(SCC(C)C)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(2-methylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is IUZIAINGQHZXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNOS/c1-11(2)10-18-14-5-4-12(8-13(14)15)9-16-6-7-17-3/h4-5,8,11,16H,6-7,9-10H2,1-3H3.
What are the key properties of N-[[3-chloro-4-(2-methylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine?
N-[[3-chloro-4-(2-methylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 287.86 g/mol, XLogP of 3.82, 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-(2-methylpropylsulfanyl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 81160691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).