3-(aminomethyl)-N-(2-methoxypropyl)-5,5-dimethylthian-3-amine

C12H26N2OS — CID 102697134

IUPAC3-(aminomethyl)-N-(2-methoxypropyl)-5,5-dimethylthian-3-amine
SMILESCOC(C)CNC1(CN)CSCC(C)(C)C1
InChIInChI=1S/C12H26N2OS/c1-10(15-4)5-14-12(7-13)6-11(2,3)8-16-9-12/h10,14H,5-9,13H2,1-4H3
InChIKeyZJZTUSPCXOMOMF-UHFFFAOYSA-N
MW246.42 g/mol
LogP1.47
Rot. Bonds5

About 3-(aminomethyl)-N-(2-methoxypropyl)-5,5-dimethylthian-3-amine

3-(aminomethyl)-N-(2-methoxypropyl)-5,5-dimethylthian-3-amine (PubChem CID 102697134) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2-methoxypropyl)-5,5-dimethylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2-methoxypropyl)-5,5-dimethylthian-3-amine
PubChem CID102697134
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name3-(aminomethyl)-N-(2-methoxypropyl)-5,5-dimethylthian-3-amine
SMILESCOC(C)CNC1(CN)CSCC(C)(C)C1
InChIInChI=1S/C12H26N2OS/c1-10(15-4)5-14-12(7-13)6-11(2,3)8-16-9-12/h10,14H,5-9,13H2,1-4H3
InChIKeyZJZTUSPCXOMOMF-UHFFFAOYSA-N
XLogP1.47
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2-methoxypropyl)-5,5-dimethylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(2-methoxypropyl)-5,5-dimethylthian-3-amine (CID 102697134) is 3-(aminomethyl)-N-(2-methoxypropyl)-5,5-dimethylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(2-methoxypropyl)-5,5-dimethylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(2-methoxypropyl)-5,5-dimethylthian-3-amine is COC(C)CNC1(CN)CSCC(C)(C)C1.
What is the InChIKey of 3-(aminomethyl)-N-(2-methoxypropyl)-5,5-dimethylthian-3-amine?
The InChIKey is ZJZTUSPCXOMOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-10(15-4)5-14-12(7-13)6-11(2,3)8-16-9-12/h10,14H,5-9,13H2,1-4H3.
What are the key properties of 3-(aminomethyl)-N-(2-methoxypropyl)-5,5-dimethylthian-3-amine?
3-(aminomethyl)-N-(2-methoxypropyl)-5,5-dimethylthian-3-amine has a molecular weight of 246.42 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2-methoxypropyl)-5,5-dimethylthian-3-amine is sourced from PubChem (CID 102697134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).