ethane;2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetaldehyde

C13H31NO3 — CID 171646622

IUPACethane;2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetaldehyde
SMILESCC.CC.CC(C)NCCOCCOCC=O
InChIInChI=1S/C9H19NO3.2C2H6/c1-9(2)10-3-5-12-7-8-13-6-4-11;2*1-2/h4,9-10H,3,5-8H2,1-2H3;2*1-2H3
InChIKeyLNJLTCIPTBTHNU-UHFFFAOYSA-N
MW249.39 g/mol
LogP2.27
Rot. Bonds9

About ethane;2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetaldehyde

ethane;2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetaldehyde (PubChem CID 171646622) has the molecular formula C13H31NO3 and a molecular weight of 249.39 g/mol. Its IUPAC name is ethane;2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetaldehyde.

Molecular Properties

Compound Nameethane;2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetaldehyde
PubChem CID171646622
Molecular FormulaC13H31NO3
Molecular Weight249.39 g/mol
Exact Mass249.23
IUPAC Nameethane;2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetaldehyde
SMILESCC.CC.CC(C)NCCOCCOCC=O
InChIInChI=1S/C9H19NO3.2C2H6/c1-9(2)10-3-5-12-7-8-13-6-4-11;2*1-2/h4,9-10H,3,5-8H2,1-2H3;2*1-2H3
InChIKeyLNJLTCIPTBTHNU-UHFFFAOYSA-N
XLogP2.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-methyl-N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]formamide
CID 156860349
2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]acetaldehyde
CID 86256206
1-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]propan-2-one
CID 138727906
N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]propan-1-amine
CID 138727595
3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one
CID 163495040
ethane;N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]acetamide
CID 153390665
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]propan-2-amine
CID 138744855
molecular hydrogen;1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propan-2-one
CID 177155890
N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]formamide
CID 155582507
N-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]methanesulfonamide
CID 170639490
2-methyl-N-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 138727258
2-methyl-N-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 138727326

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetaldehyde?
The IUPAC name of ethane;2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetaldehyde (CID 171646622) is ethane;2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetaldehyde.
What is the SMILES notation for ethane;2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetaldehyde?
The canonical SMILES for ethane;2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetaldehyde is CC.CC.CC(C)NCCOCCOCC=O.
What is the InChIKey of ethane;2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetaldehyde?
The InChIKey is LNJLTCIPTBTHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3.2C2H6/c1-9(2)10-3-5-12-7-8-13-6-4-11;2*1-2/h4,9-10H,3,5-8H2,1-2H3;2*1-2H3.
What are the key properties of ethane;2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetaldehyde?
ethane;2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetaldehyde has a molecular weight of 249.39 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]acetaldehyde is sourced from PubChem (CID 171646622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).