3-(3-methylbutylamino)propanal

C8H17NO — CID 89291458

IUPAC3-(3-methylbutylamino)propanal
SMILESCC(C)CCNCCC=O
InChIInChI=1S/C8H17NO/c1-8(2)4-6-9-5-3-7-10/h7-9H,3-6H2,1-2H3
InChIKeyJOUOWKGZPIWPKF-UHFFFAOYSA-N
MW143.23 g/mol
LogP1.21
Rot. Bonds6

About 3-(3-methylbutylamino)propanal

3-(3-methylbutylamino)propanal (PubChem CID 89291458) has the molecular formula C8H17NO and a molecular weight of 143.23 g/mol. Its IUPAC name is 3-(3-methylbutylamino)propanal.

Molecular Properties

Compound Name3-(3-methylbutylamino)propanal
PubChem CID89291458
Molecular FormulaC8H17NO
Molecular Weight143.23 g/mol
Exact Mass143.13
IUPAC Name3-(3-methylbutylamino)propanal
SMILESCC(C)CCNCCC=O
InChIInChI=1S/C8H17NO/c1-8(2)4-6-9-5-3-7-10/h7-9H,3-6H2,1-2H3
InChIKeyJOUOWKGZPIWPKF-UHFFFAOYSA-N
XLogP1.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.23
LogP ≤ 51.21
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 3-(3-methylbutylamino)propanal?
The IUPAC name of 3-(3-methylbutylamino)propanal (CID 89291458) is 3-(3-methylbutylamino)propanal.
What is the SMILES notation for 3-(3-methylbutylamino)propanal?
The canonical SMILES for 3-(3-methylbutylamino)propanal is CC(C)CCNCCC=O.
What is the InChIKey of 3-(3-methylbutylamino)propanal?
The InChIKey is JOUOWKGZPIWPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO/c1-8(2)4-6-9-5-3-7-10/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-(3-methylbutylamino)propanal?
3-(3-methylbutylamino)propanal has a molecular weight of 143.23 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylamino)propanal is sourced from PubChem (CID 89291458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).