2-(azepan-1-ylmethyl)-2-methylbutanal

C12H23NO — CID 62276365

IUPAC2-(azepan-1-ylmethyl)-2-methylbutanal
SMILESCCC(C)(C=O)CN1CCCCCC1
InChIInChI=1S/C12H23NO/c1-3-12(2,11-14)10-13-8-6-4-5-7-9-13/h11H,3-10H2,1-2H3
InChIKeyDGPLZQMDOKUBJH-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.48
Rot. Bonds4

About 2-(azepan-1-ylmethyl)-2-methylbutanal

2-(azepan-1-ylmethyl)-2-methylbutanal (PubChem CID 62276365) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-2-methylbutanal.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-2-methylbutanal
PubChem CID62276365
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name2-(azepan-1-ylmethyl)-2-methylbutanal
SMILESCCC(C)(C=O)CN1CCCCCC1
InChIInChI=1S/C12H23NO/c1-3-12(2,11-14)10-13-8-6-4-5-7-9-13/h11H,3-10H2,1-2H3
InChIKeyDGPLZQMDOKUBJH-UHFFFAOYSA-N
XLogP2.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]butanal
CID 55158758
2-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-2-methylbutanal
CID 62278515
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanal
CID 62277527
2-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylbutanal
CID 114800024
1-(2,2-dimethylpropyl)azocane
CID 131007399
2-methyl-2-(morpholin-4-ylmethyl)pentanal
CID 62276739
2-methyl-2-piperidin-1-ylbutanal
CID 130591088
1-(2,2-dimethylpropyl)piperidine;ethane
CID 162156975
2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylpentanal
CID 62277156
2-methyl-2-(piperidin-1-ylmethyl)butanamide
CID 67635187
2-[(3-ethylpiperidin-1-yl)methyl]-2-methylpentanal
CID 62276202
2-[(4-ethylpiperidin-1-yl)methyl]-2-methylpentanal
CID 62277215

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-2-methylbutanal?
The IUPAC name of 2-(azepan-1-ylmethyl)-2-methylbutanal (CID 62276365) is 2-(azepan-1-ylmethyl)-2-methylbutanal.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-2-methylbutanal?
The canonical SMILES for 2-(azepan-1-ylmethyl)-2-methylbutanal is CCC(C)(C=O)CN1CCCCCC1.
What is the InChIKey of 2-(azepan-1-ylmethyl)-2-methylbutanal?
The InChIKey is DGPLZQMDOKUBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-3-12(2,11-14)10-13-8-6-4-5-7-9-13/h11H,3-10H2,1-2H3.
What are the key properties of 2-(azepan-1-ylmethyl)-2-methylbutanal?
2-(azepan-1-ylmethyl)-2-methylbutanal has a molecular weight of 197.32 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-2-methylbutanal is sourced from PubChem (CID 62276365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).