3-(aminomethyl)-N-(2-methoxyethyl)-N-pentan-3-ylthiolan-3-amine

C13H28N2OS — CID 55004112

IUPAC3-(aminomethyl)-N-(2-methoxyethyl)-N-pentan-3-ylthiolan-3-amine
SMILESCCC(CC)N(CCOC)C1(CN)CCSC1
InChIInChI=1S/C13H28N2OS/c1-4-12(5-2)15(7-8-16-3)13(10-14)6-9-17-11-13/h12H,4-11,14H2,1-3H3
InChIKeyVCCIACBDYJWVAK-UHFFFAOYSA-N
MW260.45 g/mol
LogP1.96
Rot. Bonds8

About 3-(aminomethyl)-N-(2-methoxyethyl)-N-pentan-3-ylthiolan-3-amine

3-(aminomethyl)-N-(2-methoxyethyl)-N-pentan-3-ylthiolan-3-amine (PubChem CID 55004112) has the molecular formula C13H28N2OS and a molecular weight of 260.45 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2-methoxyethyl)-N-pentan-3-ylthiolan-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2-methoxyethyl)-N-pentan-3-ylthiolan-3-amine
PubChem CID55004112
Molecular FormulaC13H28N2OS
Molecular Weight260.45 g/mol
Exact Mass260.19
IUPAC Name3-(aminomethyl)-N-(2-methoxyethyl)-N-pentan-3-ylthiolan-3-amine
SMILESCCC(CC)N(CCOC)C1(CN)CCSC1
InChIInChI=1S/C13H28N2OS/c1-4-12(5-2)15(7-8-16-3)13(10-14)6-9-17-11-13/h12H,4-11,14H2,1-3H3
InChIKeyVCCIACBDYJWVAK-UHFFFAOYSA-N
XLogP1.96
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.45
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2-methoxyethyl)-N-pentan-3-ylthiolan-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(2-methoxyethyl)-N-pentan-3-ylthiolan-3-amine (CID 55004112) is 3-(aminomethyl)-N-(2-methoxyethyl)-N-pentan-3-ylthiolan-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(2-methoxyethyl)-N-pentan-3-ylthiolan-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(2-methoxyethyl)-N-pentan-3-ylthiolan-3-amine is CCC(CC)N(CCOC)C1(CN)CCSC1.
What is the InChIKey of 3-(aminomethyl)-N-(2-methoxyethyl)-N-pentan-3-ylthiolan-3-amine?
The InChIKey is VCCIACBDYJWVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2OS/c1-4-12(5-2)15(7-8-16-3)13(10-14)6-9-17-11-13/h12H,4-11,14H2,1-3H3.
What are the key properties of 3-(aminomethyl)-N-(2-methoxyethyl)-N-pentan-3-ylthiolan-3-amine?
3-(aminomethyl)-N-(2-methoxyethyl)-N-pentan-3-ylthiolan-3-amine has a molecular weight of 260.45 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2-methoxyethyl)-N-pentan-3-ylthiolan-3-amine is sourced from PubChem (CID 55004112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).