2-(1-methylazepan-3-yl)propanal

C10H19NO — CID 83905768

IUPAC2-(1-methylazepan-3-yl)propanal
SMILESCC(C=O)C1CCCCN(C)C1
InChIInChI=1S/C10H19NO/c1-9(8-12)10-5-3-4-6-11(2)7-10/h8-10H,3-7H2,1-2H3
InChIKeyCFXKGJYACAKPRN-UHFFFAOYSA-N
MW169.27 g/mol
LogP1.55
Rot. Bonds2

About 2-(1-methylazepan-3-yl)propanal

2-(1-methylazepan-3-yl)propanal (PubChem CID 83905768) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 2-(1-methylazepan-3-yl)propanal.

Molecular Properties

Compound Name2-(1-methylazepan-3-yl)propanal
PubChem CID83905768
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name2-(1-methylazepan-3-yl)propanal
SMILESCC(C=O)C1CCCCN(C)C1
InChIInChI=1S/C10H19NO/c1-9(8-12)10-5-3-4-6-11(2)7-10/h8-10H,3-7H2,1-2H3
InChIKeyCFXKGJYACAKPRN-UHFFFAOYSA-N
XLogP1.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.55
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 2-(1-methylazepan-3-yl)propanal?
The IUPAC name of 2-(1-methylazepan-3-yl)propanal (CID 83905768) is 2-(1-methylazepan-3-yl)propanal.
What is the SMILES notation for 2-(1-methylazepan-3-yl)propanal?
The canonical SMILES for 2-(1-methylazepan-3-yl)propanal is CC(C=O)C1CCCCN(C)C1.
What is the InChIKey of 2-(1-methylazepan-3-yl)propanal?
The InChIKey is CFXKGJYACAKPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-9(8-12)10-5-3-4-6-11(2)7-10/h8-10H,3-7H2,1-2H3.
What are the key properties of 2-(1-methylazepan-3-yl)propanal?
2-(1-methylazepan-3-yl)propanal has a molecular weight of 169.27 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylazepan-3-yl)propanal is sourced from PubChem (CID 83905768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).