N-[[2-methyl-3-(3-methylsulfanylpropyl)oxolan-3-yl]methyl]cyclopropanamine

C13H25NOS — CID 114534915

IUPACN-[[2-methyl-3-(3-methylsulfanylpropyl)oxolan-3-yl]methyl]cyclopropanamine
SMILESCSCCCC1(CNC2CC2)CCOC1C
InChIInChI=1S/C13H25NOS/c1-11-13(7-8-15-11,6-3-9-16-2)10-14-12-4-5-12/h11-12,14H,3-10H2,1-2H3
InChIKeyMCDMWQWLIPRTRO-UHFFFAOYSA-N
MW243.42 g/mol
LogP2.68
Rot. Bonds7

About N-[[2-methyl-3-(3-methylsulfanylpropyl)oxolan-3-yl]methyl]cyclopropanamine

N-[[2-methyl-3-(3-methylsulfanylpropyl)oxolan-3-yl]methyl]cyclopropanamine (PubChem CID 114534915) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is N-[[2-methyl-3-(3-methylsulfanylpropyl)oxolan-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-methyl-3-(3-methylsulfanylpropyl)oxolan-3-yl]methyl]cyclopropanamine
PubChem CID114534915
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC NameN-[[2-methyl-3-(3-methylsulfanylpropyl)oxolan-3-yl]methyl]cyclopropanamine
SMILESCSCCCC1(CNC2CC2)CCOC1C
InChIInChI=1S/C13H25NOS/c1-11-13(7-8-15-11,6-3-9-16-2)10-14-12-4-5-12/h11-12,14H,3-10H2,1-2H3
InChIKeyMCDMWQWLIPRTRO-UHFFFAOYSA-N
XLogP2.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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-[[2-methyl-3-(3-methylsulfanylpropyl)oxolan-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-methyl-3-(3-methylsulfanylpropyl)oxolan-3-yl]methyl]cyclopropanamine (CID 114534915) is N-[[2-methyl-3-(3-methylsulfanylpropyl)oxolan-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-methyl-3-(3-methylsulfanylpropyl)oxolan-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-methyl-3-(3-methylsulfanylpropyl)oxolan-3-yl]methyl]cyclopropanamine is CSCCCC1(CNC2CC2)CCOC1C.
What is the InChIKey of N-[[2-methyl-3-(3-methylsulfanylpropyl)oxolan-3-yl]methyl]cyclopropanamine?
The InChIKey is MCDMWQWLIPRTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-11-13(7-8-15-11,6-3-9-16-2)10-14-12-4-5-12/h11-12,14H,3-10H2,1-2H3.
What are the key properties of N-[[2-methyl-3-(3-methylsulfanylpropyl)oxolan-3-yl]methyl]cyclopropanamine?
N-[[2-methyl-3-(3-methylsulfanylpropyl)oxolan-3-yl]methyl]cyclopropanamine has a molecular weight of 243.42 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-methyl-3-(3-methylsulfanylpropyl)oxolan-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 114534915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).