N-tert-butyl-2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-en-1-amine

C12H26N2S — CID 103068680

IUPACN-tert-butyl-2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)CSCCN(C)C
InChIInChI=1S/C12H26N2S/c1-11(9-13-12(2,3)4)10-15-8-7-14(5)6/h13H,1,7-10H2,2-6H3
InChIKeyHXGOCOSRECGIGS-UHFFFAOYSA-N
MW230.42 g/mol
LogP2.23
Rot. Bonds7

About N-tert-butyl-2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-en-1-amine

N-tert-butyl-2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-en-1-amine (PubChem CID 103068680) has the molecular formula C12H26N2S and a molecular weight of 230.42 g/mol. Its IUPAC name is N-tert-butyl-2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-en-1-amine
PubChem CID103068680
Molecular FormulaC12H26N2S
Molecular Weight230.42 g/mol
Exact Mass230.18
IUPAC NameN-tert-butyl-2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)CSCCN(C)C
InChIInChI=1S/C12H26N2S/c1-11(9-13-12(2,3)4)10-15-8-7-14(5)6/h13H,1,7-10H2,2-6H3
InChIKeyHXGOCOSRECGIGS-UHFFFAOYSA-N
XLogP2.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-tert-butyl-2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-en-1-amine?
The IUPAC name of N-tert-butyl-2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-en-1-amine (CID 103068680) is N-tert-butyl-2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-en-1-amine.
What is the SMILES notation for N-tert-butyl-2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-en-1-amine?
The canonical SMILES for N-tert-butyl-2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-en-1-amine is C=C(CNC(C)(C)C)CSCCN(C)C.
What is the InChIKey of N-tert-butyl-2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-en-1-amine?
The InChIKey is HXGOCOSRECGIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S/c1-11(9-13-12(2,3)4)10-15-8-7-14(5)6/h13H,1,7-10H2,2-6H3.
What are the key properties of N-tert-butyl-2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-en-1-amine?
N-tert-butyl-2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-en-1-amine has a molecular weight of 230.42 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-(dimethylamino)ethylsulfanylmethyl]prop-2-en-1-amine is sourced from PubChem (CID 103068680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).