3-ethoxy-2,2-dimethyl-N-(2-prop-2-enylsulfanylethyl)cyclobutan-1-amine

C13H25NOS — CID 115906268

IUPAC3-ethoxy-2,2-dimethyl-N-(2-prop-2-enylsulfanylethyl)cyclobutan-1-amine
SMILESC=CCSCCNC1CC(OCC)C1(C)C
InChIInChI=1S/C13H25NOS/c1-5-8-16-9-7-14-11-10-12(15-6-2)13(11,3)4/h5,11-12,14H,1,6-10H2,2-4H3
InChIKeyAVSOAALZDOBLJC-UHFFFAOYSA-N
MW243.42 g/mol
LogP2.70
Rot. Bonds8

About 3-ethoxy-2,2-dimethyl-N-(2-prop-2-enylsulfanylethyl)cyclobutan-1-amine

3-ethoxy-2,2-dimethyl-N-(2-prop-2-enylsulfanylethyl)cyclobutan-1-amine (PubChem CID 115906268) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-N-(2-prop-2-enylsulfanylethyl)cyclobutan-1-amine.

Molecular Properties

Compound Name3-ethoxy-2,2-dimethyl-N-(2-prop-2-enylsulfanylethyl)cyclobutan-1-amine
PubChem CID115906268
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC Name3-ethoxy-2,2-dimethyl-N-(2-prop-2-enylsulfanylethyl)cyclobutan-1-amine
SMILESC=CCSCCNC1CC(OCC)C1(C)C
InChIInChI=1S/C13H25NOS/c1-5-8-16-9-7-14-11-10-12(15-6-2)13(11,3)4/h5,11-12,14H,1,6-10H2,2-4H3
InChIKeyAVSOAALZDOBLJC-UHFFFAOYSA-N
XLogP2.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 52.70
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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Related Compounds

3-ethoxy-2,2-dimethyl-N-pent-4-enylcyclobutan-1-amine
CID 107303038
3-ethoxy-2,2-dimethyl-N-(2-prop-2-ynylsulfanylethyl)cyclobutan-1-amine
CID 115906363
3-ethoxy-N-hept-6-enyl-2,2-dimethylcyclobutan-1-amine
CID 114119160
cis-(1R,3S)-3-ethoxy-2,2-dimethyl-N-propylcyclobutan-1-amine
CID 95241171
3-ethoxy-N-(2-ethylsulfonylethyl)-2,2-dimethylcyclobutan-1-amine
CID 113352099
3-ethoxy-2,2-dimethyl-N-(2-propan-2-yloxyethyl)cyclobutan-1-amine
CID 104584738
N-(3,3-diethoxypropyl)-3-ethoxy-2,2-dimethylcyclobutan-1-amine
CID 102977010
3-ethoxy-N-(1-ethylsulfanylpropan-2-yl)-2,2-dimethylcyclobutan-1-amine
CID 115906035
N-(3-ethoxy-2,2-dimethylcyclobutyl)-N',N'-diethylpropane-1,3-diamine
CID 64851694
4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]butanoic acid
CID 64852310
3-ethoxy-2,2-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]cyclobutan-1-amine
CID 64850556
3-ethoxy-2,2-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclobutan-1-amine
CID 64850373

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-N-(2-prop-2-enylsulfanylethyl)cyclobutan-1-amine?
The IUPAC name of 3-ethoxy-2,2-dimethyl-N-(2-prop-2-enylsulfanylethyl)cyclobutan-1-amine (CID 115906268) is 3-ethoxy-2,2-dimethyl-N-(2-prop-2-enylsulfanylethyl)cyclobutan-1-amine.
What is the SMILES notation for 3-ethoxy-2,2-dimethyl-N-(2-prop-2-enylsulfanylethyl)cyclobutan-1-amine?
The canonical SMILES for 3-ethoxy-2,2-dimethyl-N-(2-prop-2-enylsulfanylethyl)cyclobutan-1-amine is C=CCSCCNC1CC(OCC)C1(C)C.
What is the InChIKey of 3-ethoxy-2,2-dimethyl-N-(2-prop-2-enylsulfanylethyl)cyclobutan-1-amine?
The InChIKey is AVSOAALZDOBLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-5-8-16-9-7-14-11-10-12(15-6-2)13(11,3)4/h5,11-12,14H,1,6-10H2,2-4H3.
What are the key properties of 3-ethoxy-2,2-dimethyl-N-(2-prop-2-enylsulfanylethyl)cyclobutan-1-amine?
3-ethoxy-2,2-dimethyl-N-(2-prop-2-enylsulfanylethyl)cyclobutan-1-amine has a molecular weight of 243.42 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2,2-dimethyl-N-(2-prop-2-enylsulfanylethyl)cyclobutan-1-amine is sourced from PubChem (CID 115906268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).