3-methyl-6-propan-2-ylazepane-1-carbaldehyde

C11H21NO — CID 174874844

IUPAC3-methyl-6-propan-2-ylazepane-1-carbaldehyde
SMILESCC1CCC(C(C)C)CN(C=O)C1
InChIInChI=1S/C11H21NO/c1-9(2)11-5-4-10(3)6-12(7-11)8-13/h8-11H,4-7H2,1-3H3
InChIKeyHNVSAMVKQGFYHV-UHFFFAOYSA-N
MW183.29 g/mol
LogP2.15
Rot. Bonds2

About 3-methyl-6-propan-2-ylazepane-1-carbaldehyde

3-methyl-6-propan-2-ylazepane-1-carbaldehyde (PubChem CID 174874844) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 3-methyl-6-propan-2-ylazepane-1-carbaldehyde.

Molecular Properties

Compound Name3-methyl-6-propan-2-ylazepane-1-carbaldehyde
PubChem CID174874844
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name3-methyl-6-propan-2-ylazepane-1-carbaldehyde
SMILESCC1CCC(C(C)C)CN(C=O)C1
InChIInChI=1S/C11H21NO/c1-9(2)11-5-4-10(3)6-12(7-11)8-13/h8-11H,4-7H2,1-3H3
InChIKeyHNVSAMVKQGFYHV-UHFFFAOYSA-N
XLogP2.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-propan-2-ylazepane-1-carbaldehyde?
The IUPAC name of 3-methyl-6-propan-2-ylazepane-1-carbaldehyde (CID 174874844) is 3-methyl-6-propan-2-ylazepane-1-carbaldehyde.
What is the SMILES notation for 3-methyl-6-propan-2-ylazepane-1-carbaldehyde?
The canonical SMILES for 3-methyl-6-propan-2-ylazepane-1-carbaldehyde is CC1CCC(C(C)C)CN(C=O)C1.
What is the InChIKey of 3-methyl-6-propan-2-ylazepane-1-carbaldehyde?
The InChIKey is HNVSAMVKQGFYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-9(2)11-5-4-10(3)6-12(7-11)8-13/h8-11H,4-7H2,1-3H3.
What are the key properties of 3-methyl-6-propan-2-ylazepane-1-carbaldehyde?
3-methyl-6-propan-2-ylazepane-1-carbaldehyde has a molecular weight of 183.29 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-propan-2-ylazepane-1-carbaldehyde is sourced from PubChem (CID 174874844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).