[4-[2-(3-methylbutoxy)ethoxy]oxan-4-yl]methanamine

C13H27NO3 — CID 65051978

IUPAC[4-[2-(3-methylbutoxy)ethoxy]oxan-4-yl]methanamine
SMILESCC(C)CCOCCOC1(CN)CCOCC1
InChIInChI=1S/C13H27NO3/c1-12(2)3-6-15-9-10-17-13(11-14)4-7-16-8-5-13/h12H,3-11,14H2,1-2H3
InChIKeyHDTILISWBLTSJF-UHFFFAOYSA-N
MW245.36 g/mol
LogP1.57
Rot. Bonds8

About [4-[2-(3-methylbutoxy)ethoxy]oxan-4-yl]methanamine

[4-[2-(3-methylbutoxy)ethoxy]oxan-4-yl]methanamine (PubChem CID 65051978) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is [4-[2-(3-methylbutoxy)ethoxy]oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-[2-(3-methylbutoxy)ethoxy]oxan-4-yl]methanamine
PubChem CID65051978
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name[4-[2-(3-methylbutoxy)ethoxy]oxan-4-yl]methanamine
SMILESCC(C)CCOCCOC1(CN)CCOCC1
InChIInChI=1S/C13H27NO3/c1-12(2)3-6-15-9-10-17-13(11-14)4-7-16-8-5-13/h12H,3-11,14H2,1-2H3
InChIKeyHDTILISWBLTSJF-UHFFFAOYSA-N
XLogP1.57
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-propoxyoxan-4-yl)methanamine
CID 65051760
1-[4-(aminomethyl)oxan-4-yl]oxypropan-2-ol
CID 65051975
[4-(2-methylpentoxy)oxan-4-yl]methanamine
CID 65051545
2-[4-(aminomethyl)oxan-4-yl]oxy-N,N-dimethylethanamine
CID 65052190
[4-(2-ethylsulfonylethoxy)oxan-4-yl]methanamine
CID 65051923
[1-[2-(3-methylbutoxy)ethyl]cyclopropyl]methanamine
CID 66024632
3-[4-(aminomethyl)oxan-4-yl]oxypropane-1,2-diol
CID 82842314
[4-(2-ethylhexoxy)oxan-4-yl]methanamine
CID 65051972
[4-tert-butyl-1-(3-methylbutoxy)cyclohexyl]methanamine
CID 55192678
4-(bromomethyl)-4-(3-methylbutoxymethyl)oxane
CID 65004529
[4-(2-pyrrolidin-1-ylethoxy)oxan-4-yl]methanamine
CID 107910928
2-[4-(aminomethyl)oxan-4-yl]oxy-N-propan-2-ylacetamide
CID 65052090

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-methylbutoxy)ethoxy]oxan-4-yl]methanamine?
The IUPAC name of [4-[2-(3-methylbutoxy)ethoxy]oxan-4-yl]methanamine (CID 65051978) is [4-[2-(3-methylbutoxy)ethoxy]oxan-4-yl]methanamine.
What is the SMILES notation for [4-[2-(3-methylbutoxy)ethoxy]oxan-4-yl]methanamine?
The canonical SMILES for [4-[2-(3-methylbutoxy)ethoxy]oxan-4-yl]methanamine is CC(C)CCOCCOC1(CN)CCOCC1.
What is the InChIKey of [4-[2-(3-methylbutoxy)ethoxy]oxan-4-yl]methanamine?
The InChIKey is HDTILISWBLTSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-12(2)3-6-15-9-10-17-13(11-14)4-7-16-8-5-13/h12H,3-11,14H2,1-2H3.
What are the key properties of [4-[2-(3-methylbutoxy)ethoxy]oxan-4-yl]methanamine?
[4-[2-(3-methylbutoxy)ethoxy]oxan-4-yl]methanamine has a molecular weight of 245.36 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-methylbutoxy)ethoxy]oxan-4-yl]methanamine is sourced from PubChem (CID 65051978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).