3-(aminomethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)thiolan-3-amine

C12H26N2O2S — CID 54985668

IUPAC3-(aminomethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)thiolan-3-amine
SMILESCOCCCN(CCOC)C1(CN)CCSC1
InChIInChI=1S/C12H26N2O2S/c1-15-7-3-5-14(6-8-16-2)12(10-13)4-9-17-11-12/h3-11,13H2,1-2H3
InChIKeyQLZKMPKGUFVSFT-UHFFFAOYSA-N
MW262.42 g/mol
LogP0.81
Rot. Bonds9

About 3-(aminomethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)thiolan-3-amine

3-(aminomethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)thiolan-3-amine (PubChem CID 54985668) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)thiolan-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)thiolan-3-amine
PubChem CID54985668
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC Name3-(aminomethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)thiolan-3-amine
SMILESCOCCCN(CCOC)C1(CN)CCSC1
InChIInChI=1S/C12H26N2O2S/c1-15-7-3-5-14(6-8-16-2)12(10-13)4-9-17-11-12/h3-11,13H2,1-2H3
InChIKeyQLZKMPKGUFVSFT-UHFFFAOYSA-N
XLogP0.81
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(aminomethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)thiolan-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)thiolan-3-amine (CID 54985668) is 3-(aminomethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)thiolan-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)thiolan-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)thiolan-3-amine is COCCCN(CCOC)C1(CN)CCSC1.
What is the InChIKey of 3-(aminomethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)thiolan-3-amine?
The InChIKey is QLZKMPKGUFVSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-15-7-3-5-14(6-8-16-2)12(10-13)4-9-17-11-12/h3-11,13H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)thiolan-3-amine?
3-(aminomethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)thiolan-3-amine has a molecular weight of 262.42 g/mol, XLogP of 0.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)thiolan-3-amine is sourced from PubChem (CID 54985668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).