N-[2-(2-methoxyethylsulfanyl)ethyl]cycloheptanamine

C12H25NOS — CID 62576186

IUPACN-[2-(2-methoxyethylsulfanyl)ethyl]cycloheptanamine
SMILESCOCCSCCNC1CCCCCC1
InChIInChI=1S/C12H25NOS/c1-14-9-11-15-10-8-13-12-6-4-2-3-5-7-12/h12-13H,2-11H2,1H3
InChIKeyQNDNROFKPHFURG-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.68
Rot. Bonds7

About N-[2-(2-methoxyethylsulfanyl)ethyl]cycloheptanamine

N-[2-(2-methoxyethylsulfanyl)ethyl]cycloheptanamine (PubChem CID 62576186) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is N-[2-(2-methoxyethylsulfanyl)ethyl]cycloheptanamine.

Molecular Properties

Compound NameN-[2-(2-methoxyethylsulfanyl)ethyl]cycloheptanamine
PubChem CID62576186
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC NameN-[2-(2-methoxyethylsulfanyl)ethyl]cycloheptanamine
SMILESCOCCSCCNC1CCCCCC1
InChIInChI=1S/C12H25NOS/c1-14-9-11-15-10-8-13-12-6-4-2-3-5-7-12/h12-13H,2-11H2,1H3
InChIKeyQNDNROFKPHFURG-UHFFFAOYSA-N
XLogP2.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethylsulfanyl)ethyl]cycloheptanamine?
The IUPAC name of N-[2-(2-methoxyethylsulfanyl)ethyl]cycloheptanamine (CID 62576186) is N-[2-(2-methoxyethylsulfanyl)ethyl]cycloheptanamine.
What is the SMILES notation for N-[2-(2-methoxyethylsulfanyl)ethyl]cycloheptanamine?
The canonical SMILES for N-[2-(2-methoxyethylsulfanyl)ethyl]cycloheptanamine is COCCSCCNC1CCCCCC1.
What is the InChIKey of N-[2-(2-methoxyethylsulfanyl)ethyl]cycloheptanamine?
The InChIKey is QNDNROFKPHFURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-14-9-11-15-10-8-13-12-6-4-2-3-5-7-12/h12-13H,2-11H2,1H3.
What are the key properties of N-[2-(2-methoxyethylsulfanyl)ethyl]cycloheptanamine?
N-[2-(2-methoxyethylsulfanyl)ethyl]cycloheptanamine has a molecular weight of 231.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethylsulfanyl)ethyl]cycloheptanamine is sourced from PubChem (CID 62576186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).