4-propan-2-yl-1,4-diazepane-1-carbaldehyde

C9H18N2O — CID 87764611

IUPAC4-propan-2-yl-1,4-diazepane-1-carbaldehyde
SMILESCC(C)N1CCCN(C=O)CC1
InChIInChI=1S/C9H18N2O/c1-9(2)11-5-3-4-10(8-12)6-7-11/h8-9H,3-7H2,1-2H3
InChIKeyXESKTJJMJJEXDV-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.56
Rot. Bonds2

About 4-propan-2-yl-1,4-diazepane-1-carbaldehyde

4-propan-2-yl-1,4-diazepane-1-carbaldehyde (PubChem CID 87764611) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 4-propan-2-yl-1,4-diazepane-1-carbaldehyde.

Molecular Properties

Compound Name4-propan-2-yl-1,4-diazepane-1-carbaldehyde
PubChem CID87764611
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name4-propan-2-yl-1,4-diazepane-1-carbaldehyde
SMILESCC(C)N1CCCN(C=O)CC1
InChIInChI=1S/C9H18N2O/c1-9(2)11-5-3-4-10(8-12)6-7-11/h8-9H,3-7H2,1-2H3
InChIKeyXESKTJJMJJEXDV-UHFFFAOYSA-N
XLogP0.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.56
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

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8-propan-2-yl-2,8-diazaspiro[3.5]nonane-2-carbaldehyde
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1-fluoro-4-propan-2-yl-1,4-diazepane
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N,N-dimethylformamide;ethane;1-propan-2-ylpyrrolidine
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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1,4-diazepane-1-carbaldehyde?
The IUPAC name of 4-propan-2-yl-1,4-diazepane-1-carbaldehyde (CID 87764611) is 4-propan-2-yl-1,4-diazepane-1-carbaldehyde.
What is the SMILES notation for 4-propan-2-yl-1,4-diazepane-1-carbaldehyde?
The canonical SMILES for 4-propan-2-yl-1,4-diazepane-1-carbaldehyde is CC(C)N1CCCN(C=O)CC1.
What is the InChIKey of 4-propan-2-yl-1,4-diazepane-1-carbaldehyde?
The InChIKey is XESKTJJMJJEXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-9(2)11-5-3-4-10(8-12)6-7-11/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-propan-2-yl-1,4-diazepane-1-carbaldehyde?
4-propan-2-yl-1,4-diazepane-1-carbaldehyde has a molecular weight of 170.26 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1,4-diazepane-1-carbaldehyde is sourced from PubChem (CID 87764611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).