4-(propan-2-ylamino)butanal

C7H15NO — CID 54330695

IUPAC4-(propan-2-ylamino)butanal
SMILESCC(C)NCCCC=O
InChIInChI=1S/C7H15NO/c1-7(2)8-5-3-4-6-9/h6-8H,3-5H2,1-2H3
InChIKeyMWXBJUKLKGGWEK-UHFFFAOYSA-N
MW129.20 g/mol
LogP0.96
Rot. Bonds5

About 4-(propan-2-ylamino)butanal

4-(propan-2-ylamino)butanal (PubChem CID 54330695) has the molecular formula C7H15NO and a molecular weight of 129.20 g/mol. Its IUPAC name is 4-(propan-2-ylamino)butanal.

Molecular Properties

Compound Name4-(propan-2-ylamino)butanal
PubChem CID54330695
Molecular FormulaC7H15NO
Molecular Weight129.20 g/mol
Exact Mass129.12
IUPAC Name4-(propan-2-ylamino)butanal
SMILESCC(C)NCCCC=O
InChIInChI=1S/C7H15NO/c1-7(2)8-5-3-4-6-9/h6-8H,3-5H2,1-2H3
InChIKeyMWXBJUKLKGGWEK-UHFFFAOYSA-N
XLogP0.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.20
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylamino)butanal?
The IUPAC name of 4-(propan-2-ylamino)butanal (CID 54330695) is 4-(propan-2-ylamino)butanal.
What is the SMILES notation for 4-(propan-2-ylamino)butanal?
The canonical SMILES for 4-(propan-2-ylamino)butanal is CC(C)NCCCC=O.
What is the InChIKey of 4-(propan-2-ylamino)butanal?
The InChIKey is MWXBJUKLKGGWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO/c1-7(2)8-5-3-4-6-9/h6-8H,3-5H2,1-2H3.
What are the key properties of 4-(propan-2-ylamino)butanal?
4-(propan-2-ylamino)butanal has a molecular weight of 129.20 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylamino)butanal is sourced from PubChem (CID 54330695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).