3-(aminomethyl)-5-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]thiolan-3-amine

C12H24N2OS — CID 114466244

IUPAC3-(aminomethyl)-5-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]thiolan-3-amine
SMILESC=C(C)COCCNC1(CN)CSC(C)C1
InChIInChI=1S/C12H24N2OS/c1-10(2)7-15-5-4-14-12(8-13)6-11(3)16-9-12/h11,14H,1,4-9,13H2,2-3H3
InChIKeyVXKFPBUXNSAHBC-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.39
Rot. Bonds7

About 3-(aminomethyl)-5-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]thiolan-3-amine

3-(aminomethyl)-5-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]thiolan-3-amine (PubChem CID 114466244) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 3-(aminomethyl)-5-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]thiolan-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-5-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]thiolan-3-amine
PubChem CID114466244
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name3-(aminomethyl)-5-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]thiolan-3-amine
SMILESC=C(C)COCCNC1(CN)CSC(C)C1
InChIInChI=1S/C12H24N2OS/c1-10(2)7-15-5-4-14-12(8-13)6-11(3)16-9-12/h11,14H,1,4-9,13H2,2-3H3
InChIKeyVXKFPBUXNSAHBC-UHFFFAOYSA-N
XLogP1.39
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]thiolan-3-amine?
The IUPAC name of 3-(aminomethyl)-5-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]thiolan-3-amine (CID 114466244) is 3-(aminomethyl)-5-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]thiolan-3-amine.
What is the SMILES notation for 3-(aminomethyl)-5-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]thiolan-3-amine?
The canonical SMILES for 3-(aminomethyl)-5-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]thiolan-3-amine is C=C(C)COCCNC1(CN)CSC(C)C1.
What is the InChIKey of 3-(aminomethyl)-5-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]thiolan-3-amine?
The InChIKey is VXKFPBUXNSAHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-10(2)7-15-5-4-14-12(8-13)6-11(3)16-9-12/h11,14H,1,4-9,13H2,2-3H3.
What are the key properties of 3-(aminomethyl)-5-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]thiolan-3-amine?
3-(aminomethyl)-5-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]thiolan-3-amine has a molecular weight of 244.40 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-methyl-N-[2-(2-methylprop-2-enoxy)ethyl]thiolan-3-amine is sourced from PubChem (CID 114466244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).