3-methyl-1-(3-methyl-1,4-dithian-2-yl)-N-propylbut-2-en-1-amine

C13H25NS2 — CID 115387324

IUPAC3-methyl-1-(3-methyl-1,4-dithian-2-yl)-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)C1SCCSC1C
InChIInChI=1S/C13H25NS2/c1-5-6-14-12(9-10(2)3)13-11(4)15-7-8-16-13/h9,11-14H,5-8H2,1-4H3
InChIKeyAEFCHVRTOVQQAL-UHFFFAOYSA-N
MW259.48 g/mol
LogP3.56
Rot. Bonds5

About 3-methyl-1-(3-methyl-1,4-dithian-2-yl)-N-propylbut-2-en-1-amine

3-methyl-1-(3-methyl-1,4-dithian-2-yl)-N-propylbut-2-en-1-amine (PubChem CID 115387324) has the molecular formula C13H25NS2 and a molecular weight of 259.48 g/mol. Its IUPAC name is 3-methyl-1-(3-methyl-1,4-dithian-2-yl)-N-propylbut-2-en-1-amine.

Molecular Properties

Compound Name3-methyl-1-(3-methyl-1,4-dithian-2-yl)-N-propylbut-2-en-1-amine
PubChem CID115387324
Molecular FormulaC13H25NS2
Molecular Weight259.48 g/mol
Exact Mass259.14
IUPAC Name3-methyl-1-(3-methyl-1,4-dithian-2-yl)-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)C1SCCSC1C
InChIInChI=1S/C13H25NS2/c1-5-6-14-12(9-10(2)3)13-11(4)15-7-8-16-13/h9,11-14H,5-8H2,1-4H3
InChIKeyAEFCHVRTOVQQAL-UHFFFAOYSA-N
XLogP3.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-cyclopropyl-3-methyl-N-propylbut-2-en-1-amine
CID 79189738
5,5,5-trifluoro-1-(3-methyl-1,4-dithian-2-yl)-N-propylpentan-1-amine
CID 115517593
1-(1,1-dioxothian-2-yl)-3-methyl-N-propylbut-2-en-1-amine
CID 105004857
1-(3-ethylcyclohexyl)-3-methyl-N-propylbut-2-en-1-amine
CID 79177299
N-[(3-methyl-1,4-dithian-2-yl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 115387398
2-cyclopropyl-N-ethyl-1-(3-methyl-1,4-dithian-2-yl)ethanamine
CID 115387151
N-[cyclohexen-1-yl-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 106654161
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387274
1-(3-ethyl-1,4-dithian-2-yl)-2-methyl-N-propylprop-2-en-1-amine
CID 115388166
N-[2-(2-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387355
N-[(4-ethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 115387279
N-[1-(3-methyl-1,4-dithian-2-yl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 112643526

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methyl-1,4-dithian-2-yl)-N-propylbut-2-en-1-amine?
The IUPAC name of 3-methyl-1-(3-methyl-1,4-dithian-2-yl)-N-propylbut-2-en-1-amine (CID 115387324) is 3-methyl-1-(3-methyl-1,4-dithian-2-yl)-N-propylbut-2-en-1-amine.
What is the SMILES notation for 3-methyl-1-(3-methyl-1,4-dithian-2-yl)-N-propylbut-2-en-1-amine?
The canonical SMILES for 3-methyl-1-(3-methyl-1,4-dithian-2-yl)-N-propylbut-2-en-1-amine is CCCNC(C=C(C)C)C1SCCSC1C.
What is the InChIKey of 3-methyl-1-(3-methyl-1,4-dithian-2-yl)-N-propylbut-2-en-1-amine?
The InChIKey is AEFCHVRTOVQQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS2/c1-5-6-14-12(9-10(2)3)13-11(4)15-7-8-16-13/h9,11-14H,5-8H2,1-4H3.
What are the key properties of 3-methyl-1-(3-methyl-1,4-dithian-2-yl)-N-propylbut-2-en-1-amine?
3-methyl-1-(3-methyl-1,4-dithian-2-yl)-N-propylbut-2-en-1-amine has a molecular weight of 259.48 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methyl-1,4-dithian-2-yl)-N-propylbut-2-en-1-amine is sourced from PubChem (CID 115387324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).