ethane;3-(2-ethoxyethoxy)cyclopentan-1-amine;2-methyl-2-methylsulfanylpropane;propane-2,2-diol

C19H45NO4S — CID 144730421

IUPACethane;3-(2-ethoxyethoxy)cyclopentan-1-amine;2-methyl-2-methylsulfanylpropane;propane-2,2-diol
SMILESCC.CC(C)(O)O.CCOCCOC1CCC(N)C1.CSC(C)(C)C
InChIInChI=1S/C9H19NO2.C5H12S.C3H8O2.C2H6/c1-2-11-5-6-12-9-4-3-8(10)7-9;1-5(2,3)6-4;1-3(2,4)5;1-2/h8-9H,2-7,10H2,1H3;1-4H3;4-5H,1-2H3;1-2H3
InChIKeyCGFBJYRXEZINTL-UHFFFAOYSA-N
MW383.64 g/mol
LogP3.80
Rot. Bonds5

About ethane;3-(2-ethoxyethoxy)cyclopentan-1-amine;2-methyl-2-methylsulfanylpropane;propane-2,2-diol

ethane;3-(2-ethoxyethoxy)cyclopentan-1-amine;2-methyl-2-methylsulfanylpropane;propane-2,2-diol (PubChem CID 144730421) has the molecular formula C19H45NO4S and a molecular weight of 383.64 g/mol. Its IUPAC name is ethane;3-(2-ethoxyethoxy)cyclopentan-1-amine;2-methyl-2-methylsulfanylpropane;propane-2,2-diol.

Molecular Properties

Compound Nameethane;3-(2-ethoxyethoxy)cyclopentan-1-amine;2-methyl-2-methylsulfanylpropane;propane-2,2-diol
PubChem CID144730421
Molecular FormulaC19H45NO4S
Molecular Weight383.64 g/mol
Exact Mass383.31
IUPAC Nameethane;3-(2-ethoxyethoxy)cyclopentan-1-amine;2-methyl-2-methylsulfanylpropane;propane-2,2-diol
SMILESCC.CC(C)(O)O.CCOCCOC1CCC(N)C1.CSC(C)(C)C
InChIInChI=1S/C9H19NO2.C5H12S.C3H8O2.C2H6/c1-2-11-5-6-12-9-4-3-8(10)7-9;1-5(2,3)6-4;1-3(2,4)5;1-2/h8-9H,2-7,10H2,1H3;1-4H3;4-5H,1-2H3;1-2H3
InChIKeyCGFBJYRXEZINTL-UHFFFAOYSA-N
XLogP3.80
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.64
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxyethoxy)cyclopentan-1-amine
CID 79465467
3-[2-(2-methoxyethoxy)ethoxy]cyclopentan-1-amine
CID 79466003
3-hexoxycyclopentan-1-amine
CID 79464533
3-(2-propoxyethoxy)cyclohexan-1-amine
CID 79618913
4-(3-aminocyclohexyl)oxy-2-methylbutan-2-ol
CID 106938707
3-(3-aminocyclopentyl)oxypropan-1-ol
CID 106938667
4-(2-propoxyethoxy)cyclohexan-1-amine
CID 63684379
3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]cyclohexan-1-amine
CID 112587357
ethyl 2-(3-aminocyclopentyl)oxyacetate
CID 106940565
tert-butyl 4-[2-(4-aminocyclohexyl)oxyethoxy]-2,6-dimethylpiperidine-1-carboxylate
CID 167528440
1-(3-aminocyclobutyl)oxy-2-methylpropan-2-ol
CID 106940408
cis-(1R,3S)-3-(methoxymethoxy)cyclopentan-1-amine
CID 163636034

Frequently Asked Questions

What is the IUPAC name of ethane;3-(2-ethoxyethoxy)cyclopentan-1-amine;2-methyl-2-methylsulfanylpropane;propane-2,2-diol?
The IUPAC name of ethane;3-(2-ethoxyethoxy)cyclopentan-1-amine;2-methyl-2-methylsulfanylpropane;propane-2,2-diol (CID 144730421) is ethane;3-(2-ethoxyethoxy)cyclopentan-1-amine;2-methyl-2-methylsulfanylpropane;propane-2,2-diol.
What is the SMILES notation for ethane;3-(2-ethoxyethoxy)cyclopentan-1-amine;2-methyl-2-methylsulfanylpropane;propane-2,2-diol?
The canonical SMILES for ethane;3-(2-ethoxyethoxy)cyclopentan-1-amine;2-methyl-2-methylsulfanylpropane;propane-2,2-diol is CC.CC(C)(O)O.CCOCCOC1CCC(N)C1.CSC(C)(C)C.
What is the InChIKey of ethane;3-(2-ethoxyethoxy)cyclopentan-1-amine;2-methyl-2-methylsulfanylpropane;propane-2,2-diol?
The InChIKey is CGFBJYRXEZINTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2.C5H12S.C3H8O2.C2H6/c1-2-11-5-6-12-9-4-3-8(10)7-9;1-5(2,3)6-4;1-3(2,4)5;1-2/h8-9H,2-7,10H2,1H3;1-4H3;4-5H,1-2H3;1-2H3.
What are the key properties of ethane;3-(2-ethoxyethoxy)cyclopentan-1-amine;2-methyl-2-methylsulfanylpropane;propane-2,2-diol?
ethane;3-(2-ethoxyethoxy)cyclopentan-1-amine;2-methyl-2-methylsulfanylpropane;propane-2,2-diol has a molecular weight of 383.64 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(2-ethoxyethoxy)cyclopentan-1-amine;2-methyl-2-methylsulfanylpropane;propane-2,2-diol is sourced from PubChem (CID 144730421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).