2-methyl-N-[2-(3-propoxypropylsulfanyl)ethyl]propan-2-amine

C12H27NOS — CID 126549705

IUPAC2-methyl-N-[2-(3-propoxypropylsulfanyl)ethyl]propan-2-amine
SMILESCCCOCCCSCCNC(C)(C)C
InChIInChI=1S/C12H27NOS/c1-5-8-14-9-6-10-15-11-7-13-12(2,3)4/h13H,5-11H2,1-4H3
InChIKeyHZQDTEWTTBGKGJ-UHFFFAOYSA-N
MW233.42 g/mol
LogP2.92
Rot. Bonds9

About 2-methyl-N-[2-(3-propoxypropylsulfanyl)ethyl]propan-2-amine

2-methyl-N-[2-(3-propoxypropylsulfanyl)ethyl]propan-2-amine (PubChem CID 126549705) has the molecular formula C12H27NOS and a molecular weight of 233.42 g/mol. Its IUPAC name is 2-methyl-N-[2-(3-propoxypropylsulfanyl)ethyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[2-(3-propoxypropylsulfanyl)ethyl]propan-2-amine
PubChem CID126549705
Molecular FormulaC12H27NOS
Molecular Weight233.42 g/mol
Exact Mass233.18
IUPAC Name2-methyl-N-[2-(3-propoxypropylsulfanyl)ethyl]propan-2-amine
SMILESCCCOCCCSCCNC(C)(C)C
InChIInChI=1S/C12H27NOS/c1-5-8-14-9-6-10-15-11-7-13-12(2,3)4/h13H,5-11H2,1-4H3
InChIKeyHZQDTEWTTBGKGJ-UHFFFAOYSA-N
XLogP2.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-(3-propoxypropylsulfanyl)ethyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[2-(3-propoxypropylsulfanyl)ethyl]propan-2-amine (CID 126549705) is 2-methyl-N-[2-(3-propoxypropylsulfanyl)ethyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[2-(3-propoxypropylsulfanyl)ethyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[2-(3-propoxypropylsulfanyl)ethyl]propan-2-amine is CCCOCCCSCCNC(C)(C)C.
What is the InChIKey of 2-methyl-N-[2-(3-propoxypropylsulfanyl)ethyl]propan-2-amine?
The InChIKey is HZQDTEWTTBGKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NOS/c1-5-8-14-9-6-10-15-11-7-13-12(2,3)4/h13H,5-11H2,1-4H3.
What are the key properties of 2-methyl-N-[2-(3-propoxypropylsulfanyl)ethyl]propan-2-amine?
2-methyl-N-[2-(3-propoxypropylsulfanyl)ethyl]propan-2-amine has a molecular weight of 233.42 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-(3-propoxypropylsulfanyl)ethyl]propan-2-amine is sourced from PubChem (CID 126549705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).