3-methyl-2-(prop-2-enylamino)pentanal

C9H17NO — CID 173058480

IUPAC3-methyl-2-(prop-2-enylamino)pentanal
SMILESC=CCNC(C=O)C(C)CC
InChIInChI=1S/C9H17NO/c1-4-6-10-9(7-11)8(3)5-2/h4,7-10H,1,5-6H2,2-3H3
InChIKeyMQASOIZQBOJNRR-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.38
Rot. Bonds6

About 3-methyl-2-(prop-2-enylamino)pentanal

3-methyl-2-(prop-2-enylamino)pentanal (PubChem CID 173058480) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 3-methyl-2-(prop-2-enylamino)pentanal.

Molecular Properties

Compound Name3-methyl-2-(prop-2-enylamino)pentanal
PubChem CID173058480
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name3-methyl-2-(prop-2-enylamino)pentanal
SMILESC=CCNC(C=O)C(C)CC
InChIInChI=1S/C9H17NO/c1-4-6-10-9(7-11)8(3)5-2/h4,7-10H,1,5-6H2,2-3H3
InChIKeyMQASOIZQBOJNRR-UHFFFAOYSA-N
XLogP1.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-2-(prop-2-enylamino)pentanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(prop-2-enylamino)pentanal?
The IUPAC name of 3-methyl-2-(prop-2-enylamino)pentanal (CID 173058480) is 3-methyl-2-(prop-2-enylamino)pentanal.
What is the SMILES notation for 3-methyl-2-(prop-2-enylamino)pentanal?
The canonical SMILES for 3-methyl-2-(prop-2-enylamino)pentanal is C=CCNC(C=O)C(C)CC.
What is the InChIKey of 3-methyl-2-(prop-2-enylamino)pentanal?
The InChIKey is MQASOIZQBOJNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-4-6-10-9(7-11)8(3)5-2/h4,7-10H,1,5-6H2,2-3H3.
What are the key properties of 3-methyl-2-(prop-2-enylamino)pentanal?
3-methyl-2-(prop-2-enylamino)pentanal has a molecular weight of 155.24 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(prop-2-enylamino)pentanal is sourced from PubChem (CID 173058480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).