N-tert-butyl-2-methyl-1-[2-methyl-1-(methylamino)propan-2-yl]sulfanylprop-2-en-1-amine

C13H28N2S — CID 170194065

IUPACN-tert-butyl-2-methyl-1-[2-methyl-1-(methylamino)propan-2-yl]sulfanylprop-2-en-1-amine
SMILESC=C(C)C(NC(C)(C)C)SC(C)(C)CNC
InChIInChI=1S/C13H28N2S/c1-10(2)11(15-12(3,4)5)16-13(6,7)9-14-8/h11,14-15H,1,9H2,2-8H3
InChIKeyAQWWOPOPOSUNBN-UHFFFAOYSA-N
MW244.45 g/mol
LogP3.01
Rot. Bonds6

About N-tert-butyl-2-methyl-1-[2-methyl-1-(methylamino)propan-2-yl]sulfanylprop-2-en-1-amine

N-tert-butyl-2-methyl-1-[2-methyl-1-(methylamino)propan-2-yl]sulfanylprop-2-en-1-amine (PubChem CID 170194065) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is N-tert-butyl-2-methyl-1-[2-methyl-1-(methylamino)propan-2-yl]sulfanylprop-2-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-methyl-1-[2-methyl-1-(methylamino)propan-2-yl]sulfanylprop-2-en-1-amine
PubChem CID170194065
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC NameN-tert-butyl-2-methyl-1-[2-methyl-1-(methylamino)propan-2-yl]sulfanylprop-2-en-1-amine
SMILESC=C(C)C(NC(C)(C)C)SC(C)(C)CNC
InChIInChI=1S/C13H28N2S/c1-10(2)11(15-12(3,4)5)16-13(6,7)9-14-8/h11,14-15H,1,9H2,2-8H3
InChIKeyAQWWOPOPOSUNBN-UHFFFAOYSA-N
XLogP3.01
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-methyl-1-[2-methyl-1-(methylamino)propan-2-yl]sulfanylprop-2-en-1-amine?
The IUPAC name of N-tert-butyl-2-methyl-1-[2-methyl-1-(methylamino)propan-2-yl]sulfanylprop-2-en-1-amine (CID 170194065) is N-tert-butyl-2-methyl-1-[2-methyl-1-(methylamino)propan-2-yl]sulfanylprop-2-en-1-amine.
What is the SMILES notation for N-tert-butyl-2-methyl-1-[2-methyl-1-(methylamino)propan-2-yl]sulfanylprop-2-en-1-amine?
The canonical SMILES for N-tert-butyl-2-methyl-1-[2-methyl-1-(methylamino)propan-2-yl]sulfanylprop-2-en-1-amine is C=C(C)C(NC(C)(C)C)SC(C)(C)CNC.
What is the InChIKey of N-tert-butyl-2-methyl-1-[2-methyl-1-(methylamino)propan-2-yl]sulfanylprop-2-en-1-amine?
The InChIKey is AQWWOPOPOSUNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-10(2)11(15-12(3,4)5)16-13(6,7)9-14-8/h11,14-15H,1,9H2,2-8H3.
What are the key properties of N-tert-butyl-2-methyl-1-[2-methyl-1-(methylamino)propan-2-yl]sulfanylprop-2-en-1-amine?
N-tert-butyl-2-methyl-1-[2-methyl-1-(methylamino)propan-2-yl]sulfanylprop-2-en-1-amine has a molecular weight of 244.45 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-methyl-1-[2-methyl-1-(methylamino)propan-2-yl]sulfanylprop-2-en-1-amine is sourced from PubChem (CID 170194065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).