3-[2-(aminomethyl)-5-(3-methylbutyl)phenyl]propanal

C15H23NO — CID 174772015

IUPAC3-[2-(aminomethyl)-5-(3-methylbutyl)phenyl]propanal
SMILESCC(C)CCc1ccc(CN)c(CCC=O)c1
InChIInChI=1S/C15H23NO/c1-12(2)5-6-13-7-8-15(11-16)14(10-13)4-3-9-17/h7-10,12H,3-6,11,16H2,1-2H3
InChIKeyOGZJPRNCKNJZSF-UHFFFAOYSA-N
MW233.35 g/mol
LogP2.87
Rot. Bonds7

About 3-[2-(aminomethyl)-5-(3-methylbutyl)phenyl]propanal

3-[2-(aminomethyl)-5-(3-methylbutyl)phenyl]propanal (PubChem CID 174772015) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 3-[2-(aminomethyl)-5-(3-methylbutyl)phenyl]propanal.

Molecular Properties

Compound Name3-[2-(aminomethyl)-5-(3-methylbutyl)phenyl]propanal
PubChem CID174772015
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name3-[2-(aminomethyl)-5-(3-methylbutyl)phenyl]propanal
SMILESCC(C)CCc1ccc(CN)c(CCC=O)c1
InChIInChI=1S/C15H23NO/c1-12(2)5-6-13-7-8-15(11-16)14(10-13)4-3-9-17/h7-10,12H,3-6,11,16H2,1-2H3
InChIKeyOGZJPRNCKNJZSF-UHFFFAOYSA-N
XLogP2.87
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
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 3-[2-(aminomethyl)-5-(3-methylbutyl)phenyl]propanal?
The IUPAC name of 3-[2-(aminomethyl)-5-(3-methylbutyl)phenyl]propanal (CID 174772015) is 3-[2-(aminomethyl)-5-(3-methylbutyl)phenyl]propanal.
What is the SMILES notation for 3-[2-(aminomethyl)-5-(3-methylbutyl)phenyl]propanal?
The canonical SMILES for 3-[2-(aminomethyl)-5-(3-methylbutyl)phenyl]propanal is CC(C)CCc1ccc(CN)c(CCC=O)c1.
What is the InChIKey of 3-[2-(aminomethyl)-5-(3-methylbutyl)phenyl]propanal?
The InChIKey is OGZJPRNCKNJZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-12(2)5-6-13-7-8-15(11-16)14(10-13)4-3-9-17/h7-10,12H,3-6,11,16H2,1-2H3.
What are the key properties of 3-[2-(aminomethyl)-5-(3-methylbutyl)phenyl]propanal?
3-[2-(aminomethyl)-5-(3-methylbutyl)phenyl]propanal has a molecular weight of 233.35 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)-5-(3-methylbutyl)phenyl]propanal is sourced from PubChem (CID 174772015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).