3-[(2-methylpropan-2-yl)oxy]-N-(3-methylsulfanylpropyl)cyclobutan-1-amine

C12H25NOS — CID 115972032

IUPAC3-[(2-methylpropan-2-yl)oxy]-N-(3-methylsulfanylpropyl)cyclobutan-1-amine
SMILESCSCCCNC1CC(OC(C)(C)C)C1
InChIInChI=1S/C12H25NOS/c1-12(2,3)14-11-8-10(9-11)13-6-5-7-15-4/h10-11,13H,5-9H2,1-4H3
InChIKeyBGPAFJNRDUQUNF-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.68
Rot. Bonds6

About 3-[(2-methylpropan-2-yl)oxy]-N-(3-methylsulfanylpropyl)cyclobutan-1-amine

3-[(2-methylpropan-2-yl)oxy]-N-(3-methylsulfanylpropyl)cyclobutan-1-amine (PubChem CID 115972032) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxy]-N-(3-methylsulfanylpropyl)cyclobutan-1-amine.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxy]-N-(3-methylsulfanylpropyl)cyclobutan-1-amine
PubChem CID115972032
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name3-[(2-methylpropan-2-yl)oxy]-N-(3-methylsulfanylpropyl)cyclobutan-1-amine
SMILESCSCCCNC1CC(OC(C)(C)C)C1
InChIInChI=1S/C12H25NOS/c1-12(2,3)14-11-8-10(9-11)13-6-5-7-15-4/h10-11,13H,5-9H2,1-4H3
InChIKeyBGPAFJNRDUQUNF-UHFFFAOYSA-N
XLogP2.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.68
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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Related Compounds

3-ethoxy-N-(5-methylsulfanylpentyl)cyclobutan-1-amine
CID 104926478
N-(3-methylsulfanylpropyl)cyclopropanamine
CID 28607191
2-methyl-N-(3-methylsulfanylpropyl)cyclopropan-1-amine
CID 62399111
8-methyl-N-(3-methylsulfanylpropyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 63981872
N-(3-methylsulfanylpropyl)cyclohexanamine
CID 28609981
methane;N-methyl-3-[(2-methylpropan-2-yl)oxy]cyclobutan-1-amine
CID 158877825
tert-butyl 3-(6-methylsulfanylhexylamino)azetidine-1-carboxylate
CID 102672980
4-(3-methylsulfanylpropylamino)cyclohexan-1-ol
CID 28615263
4-methoxy-N-(4-methylsulfanylbutyl)cyclohexan-1-amine
CID 104530252
5-methyl-N-(3-methylsulfanylpropyl)thiolan-3-amine
CID 79950806
N-(4-methylsulfanylbutyl)-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
CID 103087754
1-N-(3-methylsulfanylpropyl)cyclohexane-1,3-diamine
CID 79459469

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-N-(3-methylsulfanylpropyl)cyclobutan-1-amine?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxy]-N-(3-methylsulfanylpropyl)cyclobutan-1-amine (CID 115972032) is 3-[(2-methylpropan-2-yl)oxy]-N-(3-methylsulfanylpropyl)cyclobutan-1-amine.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxy]-N-(3-methylsulfanylpropyl)cyclobutan-1-amine?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxy]-N-(3-methylsulfanylpropyl)cyclobutan-1-amine is CSCCCNC1CC(OC(C)(C)C)C1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxy]-N-(3-methylsulfanylpropyl)cyclobutan-1-amine?
The InChIKey is BGPAFJNRDUQUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-12(2,3)14-11-8-10(9-11)13-6-5-7-15-4/h10-11,13H,5-9H2,1-4H3.
What are the key properties of 3-[(2-methylpropan-2-yl)oxy]-N-(3-methylsulfanylpropyl)cyclobutan-1-amine?
3-[(2-methylpropan-2-yl)oxy]-N-(3-methylsulfanylpropyl)cyclobutan-1-amine has a molecular weight of 231.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxy]-N-(3-methylsulfanylpropyl)cyclobutan-1-amine is sourced from PubChem (CID 115972032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).