1-tert-butylazepane-2-carbaldehyde

C11H21NO — CID 84659254

IUPAC1-tert-butylazepane-2-carbaldehyde
SMILESCC(C)(C)N1CCCCCC1C=O
InChIInChI=1S/C11H21NO/c1-11(2,3)12-8-6-4-5-7-10(12)9-13/h9-10H,4-8H2,1-3H3
InChIKeyCEVZVOCMLJWTNQ-UHFFFAOYSA-N
MW183.30 g/mol
LogP2.23
Rot. Bonds1

About 1-tert-butylazepane-2-carbaldehyde

1-tert-butylazepane-2-carbaldehyde (PubChem CID 84659254) has the molecular formula C11H21NO and a molecular weight of 183.30 g/mol. Its IUPAC name is 1-tert-butylazepane-2-carbaldehyde.

Molecular Properties

Compound Name1-tert-butylazepane-2-carbaldehyde
PubChem CID84659254
Molecular FormulaC11H21NO
Molecular Weight183.30 g/mol
Exact Mass183.16
IUPAC Name1-tert-butylazepane-2-carbaldehyde
SMILESCC(C)(C)N1CCCCCC1C=O
InChIInChI=1S/C11H21NO/c1-11(2,3)12-8-6-4-5-7-10(12)9-13/h9-10H,4-8H2,1-3H3
InChIKeyCEVZVOCMLJWTNQ-UHFFFAOYSA-N
XLogP2.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butylazepane-2-carbaldehyde?
The IUPAC name of 1-tert-butylazepane-2-carbaldehyde (CID 84659254) is 1-tert-butylazepane-2-carbaldehyde.
What is the SMILES notation for 1-tert-butylazepane-2-carbaldehyde?
The canonical SMILES for 1-tert-butylazepane-2-carbaldehyde is CC(C)(C)N1CCCCCC1C=O.
What is the InChIKey of 1-tert-butylazepane-2-carbaldehyde?
The InChIKey is CEVZVOCMLJWTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-11(2,3)12-8-6-4-5-7-10(12)9-13/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-tert-butylazepane-2-carbaldehyde?
1-tert-butylazepane-2-carbaldehyde has a molecular weight of 183.30 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylazepane-2-carbaldehyde is sourced from PubChem (CID 84659254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).