N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine

C15H23ClN2OS — CID 81149247

IUPACN-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(N2CCCSCC2)c(Cl)c1
InChIInChI=1S/C15H23ClN2OS/c1-19-8-5-17-12-13-3-4-15(14(16)11-13)18-6-2-9-20-10-7-18/h3-4,11,17H,2,5-10,12H2,1H3
InChIKeyHKDFVAFCGHBLCB-UHFFFAOYSA-N
MW314.88 g/mol
LogP3.02
Rot. Bonds6

About N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine

N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 81149247) has the molecular formula C15H23ClN2OS and a molecular weight of 314.88 g/mol. Its IUPAC name is N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
PubChem CID81149247
Molecular FormulaC15H23ClN2OS
Molecular Weight314.88 g/mol
Exact Mass314.12
IUPAC NameN-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(N2CCCSCC2)c(Cl)c1
InChIInChI=1S/C15H23ClN2OS/c1-19-8-5-17-12-13-3-4-15(14(16)11-13)18-6-2-9-20-10-7-18/h3-4,11,17H,2,5-10,12H2,1H3
InChIKeyHKDFVAFCGHBLCB-UHFFFAOYSA-N
XLogP3.02
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.88
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(azepan-1-yl)-3-chlorophenyl]methyl]-2-methoxyethanamine
CID 81148520
N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine
CID 81148796
N-[(3-fluoro-4-thiomorpholin-4-ylphenyl)methyl]-2-methoxyethanamine
CID 63058750
N-[[2-chloro-6-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 63060080
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 81148385
N-[[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 63059908
N-[[3-chloro-4-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 81144196
N-[[3-chloro-4-(2-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 81149735
2-methoxy-N-[(3-methoxy-4-piperidin-1-ylphenyl)methyl]ethanamine
CID 84754658
N-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine
CID 63060536
N-[(3-ethoxy-4-piperidin-1-ylphenyl)methyl]-2-methoxyethanamine
CID 84749663
N-[(3-chloro-4-pyrazol-1-ylphenyl)methyl]-2-methoxyethanamine
CID 81150264

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine (CID 81149247) is N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(N2CCCSCC2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is HKDFVAFCGHBLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2OS/c1-19-8-5-17-12-13-3-4-15(14(16)11-13)18-6-2-9-20-10-7-18/h3-4,11,17H,2,5-10,12H2,1H3.
What are the key properties of N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine?
N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 314.88 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 81149247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).