N-tert-butyl-2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine

C13H26N2S — CID 103070728

IUPACN-tert-butyl-2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)CN1CCSCC1C
InChIInChI=1S/C13H26N2S/c1-11(8-14-13(3,4)5)9-15-6-7-16-10-12(15)2/h12,14H,1,6-10H2,2-5H3
InChIKeyJXHHVROJIGIZNW-UHFFFAOYSA-N
MW242.43 g/mol
LogP2.37
Rot. Bonds4

About N-tert-butyl-2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine

N-tert-butyl-2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine (PubChem CID 103070728) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine
PubChem CID103070728
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC NameN-tert-butyl-2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)CN1CCSCC1C
InChIInChI=1S/C13H26N2S/c1-11(8-14-13(3,4)5)9-15-6-7-16-10-12(15)2/h12,14H,1,6-10H2,2-5H3
InChIKeyJXHHVROJIGIZNW-UHFFFAOYSA-N
XLogP2.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-methyl-1-[2-methyl-1-(methylamino)propan-2-yl]sulfanylprop-2-en-1-amine
CID 170194065
1-(3-methylbut-2-enyl)-N-(2-methyl-3-methylsulfanylpropyl)piperidin-4-amine
CID 63982568
1-(3-methylbut-2-enyl)-N-(2-methylsulfanylethyl)piperidin-4-amine
CID 63982662
1-(3-methylbut-2-enyl)-N-(3-methylsulfanylpropyl)piperidin-4-amine
CID 63982728
2-(3-methylthiomorpholin-4-yl)-N-prop-2-enylpropan-1-amine
CID 64052023
2-methyl-N-[3-(3-methylthiomorpholin-4-yl)propyl]propan-2-amine
CID 64052576
N-tert-butyl-3-(3-methylthiomorpholin-4-yl)butan-1-amine
CID 64053633
N-tert-butyl-2,2-dimethyl-3-(3-methylthiomorpholin-4-yl)propan-1-amine
CID 64054023
N-tert-butyl-2-methyl-3-(3-methylthiomorpholin-4-yl)propan-1-amine
CID 64054038
N-ethyl-2-methyl-N-(2-thiomorpholin-3-ylethyl)prop-2-en-1-amine
CID 66421328
N-prop-2-enyl-N-(2-thiomorpholin-3-ylethyl)prop-2-en-1-amine
CID 66421917
1-(2-methylprop-2-enyl)-N-(thian-4-yl)piperidin-4-amine
CID 75369939

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine?
The IUPAC name of N-tert-butyl-2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine (CID 103070728) is N-tert-butyl-2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-tert-butyl-2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-tert-butyl-2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine is C=C(CNC(C)(C)C)CN1CCSCC1C.
What is the InChIKey of N-tert-butyl-2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine?
The InChIKey is JXHHVROJIGIZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-11(8-14-13(3,4)5)9-15-6-7-16-10-12(15)2/h12,14H,1,6-10H2,2-5H3.
What are the key properties of N-tert-butyl-2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine?
N-tert-butyl-2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine has a molecular weight of 242.43 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(3-methylthiomorpholin-4-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 103070728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).