N-[[2-chloro-6-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine

C15H23ClN2OS — CID 63060080

IUPACN-[[2-chloro-6-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(Cl)cccc1N1CCCSCC1
InChIInChI=1S/C15H23ClN2OS/c1-19-9-6-17-12-13-14(16)4-2-5-15(13)18-7-3-10-20-11-8-18/h2,4-5,17H,3,6-12H2,1H3
InChIKeyFRQSVOXOOGTRPE-UHFFFAOYSA-N
MW314.88 g/mol
LogP3.02
Rot. Bonds6

About N-[[2-chloro-6-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine

N-[[2-chloro-6-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 63060080) has the molecular formula C15H23ClN2OS and a molecular weight of 314.88 g/mol. Its IUPAC name is N-[[2-chloro-6-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[2-chloro-6-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
PubChem CID63060080
Molecular FormulaC15H23ClN2OS
Molecular Weight314.88 g/mol
Exact Mass314.12
IUPAC NameN-[[2-chloro-6-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1c(Cl)cccc1N1CCCSCC1
InChIInChI=1S/C15H23ClN2OS/c1-19-9-6-17-12-13-14(16)4-2-5-15(13)18-7-3-10-20-11-8-18/h2,4-5,17H,3,6-12H2,1H3
InChIKeyFRQSVOXOOGTRPE-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[2-chloro-6-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine (CID 63060080) is N-[[2-chloro-6-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[2-chloro-6-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[2-chloro-6-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1c(Cl)cccc1N1CCCSCC1.
What is the InChIKey of N-[[2-chloro-6-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is FRQSVOXOOGTRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2OS/c1-19-9-6-17-12-13-14(16)4-2-5-15(13)18-7-3-10-20-11-8-18/h2,4-5,17H,3,6-12H2,1H3.
What are the key properties of N-[[2-chloro-6-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine?
N-[[2-chloro-6-(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-[[2-chloro-6-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63060080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).