2-tert-butyl-4,4-dimethylpentanal;2-methoxy-N-methylethanamine

C15H33NO2 — CID 145419006

IUPAC2-tert-butyl-4,4-dimethylpentanal;2-methoxy-N-methylethanamine
SMILESCC(C)(C)CC(C=O)C(C)(C)C.CNCCOC
InChIInChI=1S/C11H22O.C4H11NO/c1-10(2,3)7-9(8-12)11(4,5)6;1-5-3-4-6-2/h8-9H,7H2,1-6H3;5H,3-4H2,1-2H3
InChIKeyYBVHUERGZCDGMD-UHFFFAOYSA-N
MW259.43 g/mol
LogP3.14
Rot. Bonds5

About 2-tert-butyl-4,4-dimethylpentanal;2-methoxy-N-methylethanamine

2-tert-butyl-4,4-dimethylpentanal;2-methoxy-N-methylethanamine (PubChem CID 145419006) has the molecular formula C15H33NO2 and a molecular weight of 259.43 g/mol. Its IUPAC name is 2-tert-butyl-4,4-dimethylpentanal;2-methoxy-N-methylethanamine.

Molecular Properties

Compound Name2-tert-butyl-4,4-dimethylpentanal;2-methoxy-N-methylethanamine
PubChem CID145419006
Molecular FormulaC15H33NO2
Molecular Weight259.43 g/mol
Exact Mass259.25
IUPAC Name2-tert-butyl-4,4-dimethylpentanal;2-methoxy-N-methylethanamine
SMILESCC(C)(C)CC(C=O)C(C)(C)C.CNCCOC
InChIInChI=1S/C11H22O.C4H11NO/c1-10(2,3)7-9(8-12)11(4,5)6;1-5-3-4-6-2/h8-9H,7H2,1-6H3;5H,3-4H2,1-2H3
InChIKeyYBVHUERGZCDGMD-UHFFFAOYSA-N
XLogP3.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

tert-butyl formate;ethane;2-methoxy-N-methylethanamine
CID 144580740
ethane;2-methoxy-N-methylethanamine
CID 91504059
methane;2-methoxy-N-methylethanamine
CID 159300149
dichloromethane;2-methoxy-N-methylethanamine
CID 131725176
4,4-dimethyl-2-(trifluoromethyl)pentanal
CID 174539510
2-(4,4-dimethylpentan-2-yloxy)-N-methylethanamine
CID 138567523
2-methoxy-N-methylethanamine;1-methyl-1-(2-methyl-1-oxopropan-2-yl)urea
CID 144998233
N-[2-(2-methoxyethylamino)ethyl]-3,4,4-trimethylpentanamide
CID 82993574
2-methoxy-4,4-dimethylpentanal
CID 58639918
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylethanamine
CID 146502176
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-methylethanamine
CID 86705991
2-[2-(2-methoxyethoxy)ethoxy]-N-methylethanamine;1-methoxy-2-(2-methoxyethoxy)ethane
CID 168897586

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,4-dimethylpentanal;2-methoxy-N-methylethanamine?
The IUPAC name of 2-tert-butyl-4,4-dimethylpentanal;2-methoxy-N-methylethanamine (CID 145419006) is 2-tert-butyl-4,4-dimethylpentanal;2-methoxy-N-methylethanamine.
What is the SMILES notation for 2-tert-butyl-4,4-dimethylpentanal;2-methoxy-N-methylethanamine?
The canonical SMILES for 2-tert-butyl-4,4-dimethylpentanal;2-methoxy-N-methylethanamine is CC(C)(C)CC(C=O)C(C)(C)C.CNCCOC.
What is the InChIKey of 2-tert-butyl-4,4-dimethylpentanal;2-methoxy-N-methylethanamine?
The InChIKey is YBVHUERGZCDGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O.C4H11NO/c1-10(2,3)7-9(8-12)11(4,5)6;1-5-3-4-6-2/h8-9H,7H2,1-6H3;5H,3-4H2,1-2H3.
What are the key properties of 2-tert-butyl-4,4-dimethylpentanal;2-methoxy-N-methylethanamine?
2-tert-butyl-4,4-dimethylpentanal;2-methoxy-N-methylethanamine has a molecular weight of 259.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,4-dimethylpentanal;2-methoxy-N-methylethanamine is sourced from PubChem (CID 145419006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).