N-(cyclopentylmethyl)-2-(oxan-4-ylsulfanyl)ethanamine

C13H25NOS — CID 62989277

IUPACN-(cyclopentylmethyl)-2-(oxan-4-ylsulfanyl)ethanamine
SMILESC1CCC(CNCCSC2CCOCC2)C1
InChIInChI=1S/C13H25NOS/c1-2-4-12(3-1)11-14-7-10-16-13-5-8-15-9-6-13/h12-14H,1-11H2
InChIKeyMTTYBPMJBVOIPJ-UHFFFAOYSA-N
MW243.42 g/mol
LogP2.68
Rot. Bonds6

About N-(cyclopentylmethyl)-2-(oxan-4-ylsulfanyl)ethanamine

N-(cyclopentylmethyl)-2-(oxan-4-ylsulfanyl)ethanamine (PubChem CID 62989277) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-2-(oxan-4-ylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-(cyclopentylmethyl)-2-(oxan-4-ylsulfanyl)ethanamine
PubChem CID62989277
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC NameN-(cyclopentylmethyl)-2-(oxan-4-ylsulfanyl)ethanamine
SMILESC1CCC(CNCCSC2CCOCC2)C1
InChIInChI=1S/C13H25NOS/c1-2-4-12(3-1)11-14-7-10-16-13-5-8-15-9-6-13/h12-14H,1-11H2
InChIKeyMTTYBPMJBVOIPJ-UHFFFAOYSA-N
XLogP2.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
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-(cyclopentylmethyl)-2-(oxan-4-ylsulfanyl)ethanamine?
The IUPAC name of N-(cyclopentylmethyl)-2-(oxan-4-ylsulfanyl)ethanamine (CID 62989277) is N-(cyclopentylmethyl)-2-(oxan-4-ylsulfanyl)ethanamine.
What is the SMILES notation for N-(cyclopentylmethyl)-2-(oxan-4-ylsulfanyl)ethanamine?
The canonical SMILES for N-(cyclopentylmethyl)-2-(oxan-4-ylsulfanyl)ethanamine is C1CCC(CNCCSC2CCOCC2)C1.
What is the InChIKey of N-(cyclopentylmethyl)-2-(oxan-4-ylsulfanyl)ethanamine?
The InChIKey is MTTYBPMJBVOIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-2-4-12(3-1)11-14-7-10-16-13-5-8-15-9-6-13/h12-14H,1-11H2.
What are the key properties of N-(cyclopentylmethyl)-2-(oxan-4-ylsulfanyl)ethanamine?
N-(cyclopentylmethyl)-2-(oxan-4-ylsulfanyl)ethanamine has a molecular weight of 243.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)-2-(oxan-4-ylsulfanyl)ethanamine is sourced from PubChem (CID 62989277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).