4-[(dimethylamino)methyl]-2-ethyl-2-methyloxane-4-carbaldehyde

C12H23NO2 — CID 12627610

IUPAC4-[(dimethylamino)methyl]-2-ethyl-2-methyloxane-4-carbaldehyde
SMILESCCC1(C)CC(C=O)(CN(C)C)CCO1
InChIInChI=1S/C12H23NO2/c1-5-11(2)8-12(10-14,6-7-15-11)9-13(3)4/h10H,5-9H2,1-4H3
InChIKeyNTJIIFHMPKCVHL-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.71
Rot. Bonds4

About 4-[(dimethylamino)methyl]-2-ethyl-2-methyloxane-4-carbaldehyde

4-[(dimethylamino)methyl]-2-ethyl-2-methyloxane-4-carbaldehyde (PubChem CID 12627610) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-2-ethyl-2-methyloxane-4-carbaldehyde.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-2-ethyl-2-methyloxane-4-carbaldehyde
PubChem CID12627610
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name4-[(dimethylamino)methyl]-2-ethyl-2-methyloxane-4-carbaldehyde
SMILESCCC1(C)CC(C=O)(CN(C)C)CCO1
InChIInChI=1S/C12H23NO2/c1-5-11(2)8-12(10-14,6-7-15-11)9-13(3)4/h10H,5-9H2,1-4H3
InChIKeyNTJIIFHMPKCVHL-UHFFFAOYSA-N
XLogP1.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[methyl(propyl)amino]methyl]oxane-4-carbaldehyde
CID 62391267
2-ethyl-2-methyl-4-prop-2-enyloxan-4-ol
CID 79734892
2-ethyl-4-methoxy-2-methyloxane-4-carboxylic acid
CID 116769407
4-(difluoromethyl)-2-ethyl-2-methyloxan-4-amine
CID 80605848
3-[[butyl(methyl)amino]methyl]oxolane-3-carbaldehyde
CID 62276558
2-ethyl-2-methyl-N-propyl-4-(trifluoromethyl)oxan-4-amine
CID 66204769
2-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)pentanoic acid
CID 83043572
1-[2,2-dimethyl-4-(oxolan-2-ylmethyliminomethyl)oxan-4-yl]-N,N-dimethylmethanamine
CID 4886482
4-[[1-methoxypropan-2-yl(methyl)amino]methyl]oxane-4-carbaldehyde
CID 62392151
7-ethyl-7-methyl-1-propan-2-yl-8-oxa-1,3-diazaspiro[4.5]dec-2-en-2-amine
CID 79497807
4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]oxane-4-carbaldehyde
CID 62390393
4-[[cyclopropyl(ethyl)amino]methyl]oxane-4-carbaldehyde
CID 62391098

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-2-ethyl-2-methyloxane-4-carbaldehyde?
The IUPAC name of 4-[(dimethylamino)methyl]-2-ethyl-2-methyloxane-4-carbaldehyde (CID 12627610) is 4-[(dimethylamino)methyl]-2-ethyl-2-methyloxane-4-carbaldehyde.
What is the SMILES notation for 4-[(dimethylamino)methyl]-2-ethyl-2-methyloxane-4-carbaldehyde?
The canonical SMILES for 4-[(dimethylamino)methyl]-2-ethyl-2-methyloxane-4-carbaldehyde is CCC1(C)CC(C=O)(CN(C)C)CCO1.
What is the InChIKey of 4-[(dimethylamino)methyl]-2-ethyl-2-methyloxane-4-carbaldehyde?
The InChIKey is NTJIIFHMPKCVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-5-11(2)8-12(10-14,6-7-15-11)9-13(3)4/h10H,5-9H2,1-4H3.
What are the key properties of 4-[(dimethylamino)methyl]-2-ethyl-2-methyloxane-4-carbaldehyde?
4-[(dimethylamino)methyl]-2-ethyl-2-methyloxane-4-carbaldehyde has a molecular weight of 213.32 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-2-ethyl-2-methyloxane-4-carbaldehyde is sourced from PubChem (CID 12627610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).