2-[2-[3-(aminomethyl)phenyl]ethyl]-2-propylpentanal

C17H27NO — CID 143800079

IUPAC2-[2-[3-(aminomethyl)phenyl]ethyl]-2-propylpentanal
SMILESCCCC(C=O)(CCC)CCc1cccc(CN)c1
InChIInChI=1S/C17H27NO/c1-3-9-17(14-19,10-4-2)11-8-15-6-5-7-16(12-15)13-18/h5-7,12,14H,3-4,8-11,13,18H2,1-2H3
InChIKeyVQOBRYORKUGCAX-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.86
Rot. Bonds9

About 2-[2-[3-(aminomethyl)phenyl]ethyl]-2-propylpentanal

2-[2-[3-(aminomethyl)phenyl]ethyl]-2-propylpentanal (PubChem CID 143800079) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 2-[2-[3-(aminomethyl)phenyl]ethyl]-2-propylpentanal.

Molecular Properties

Compound Name2-[2-[3-(aminomethyl)phenyl]ethyl]-2-propylpentanal
PubChem CID143800079
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name2-[2-[3-(aminomethyl)phenyl]ethyl]-2-propylpentanal
SMILESCCCC(C=O)(CCC)CCc1cccc(CN)c1
InChIInChI=1S/C17H27NO/c1-3-9-17(14-19,10-4-2)11-8-15-6-5-7-16(12-15)13-18/h5-7,12,14H,3-4,8-11,13,18H2,1-2H3
InChIKeyVQOBRYORKUGCAX-UHFFFAOYSA-N
XLogP3.86
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-[3-(aminomethyl)phenyl]ethyl]-2-propylpentanal with MolForge

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

Launch Full Analysis

Related Compounds

4-[3-(3-amino-1-hydroxypropyl)phenyl]-2,2-diethylbutanal
CID 123641994
N-[[3-(aminomethyl)phenyl]methyl]-2,2-dimethylpentan-1-amine
CID 115213095
2-[3-(aminomethyl)phenyl]ethanamine
CID 67482147
[3-(3-propylphenyl)phenyl]methanamine
CID 1392934
[3-(aminomethyl)phenyl]methanamine;azane
CID 175725248
[3-(aminomethyl)phenyl]methanamine;ethane;molecular hydrogen
CID 145400663
5-[3-(4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanal
CID 126640524
[3-(2-methylsulfonylethyl)phenyl]methanamine
CID 115028445
3-[3-(3-methoxy-3-propylhexyl)phenyl]propan-1-amine
CID 42610459
ethenone;(3-ethylphenyl)methanamine
CID 177135732
[3-(2-methoxy-2-methylpropyl)phenyl]methanamine
CID 117110763
[3-(propylsulfanylmethyl)phenyl]methanamine
CID 43530073

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(aminomethyl)phenyl]ethyl]-2-propylpentanal?
The IUPAC name of 2-[2-[3-(aminomethyl)phenyl]ethyl]-2-propylpentanal (CID 143800079) is 2-[2-[3-(aminomethyl)phenyl]ethyl]-2-propylpentanal.
What is the SMILES notation for 2-[2-[3-(aminomethyl)phenyl]ethyl]-2-propylpentanal?
The canonical SMILES for 2-[2-[3-(aminomethyl)phenyl]ethyl]-2-propylpentanal is CCCC(C=O)(CCC)CCc1cccc(CN)c1.
What is the InChIKey of 2-[2-[3-(aminomethyl)phenyl]ethyl]-2-propylpentanal?
The InChIKey is VQOBRYORKUGCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-3-9-17(14-19,10-4-2)11-8-15-6-5-7-16(12-15)13-18/h5-7,12,14H,3-4,8-11,13,18H2,1-2H3.
What are the key properties of 2-[2-[3-(aminomethyl)phenyl]ethyl]-2-propylpentanal?
2-[2-[3-(aminomethyl)phenyl]ethyl]-2-propylpentanal has a molecular weight of 261.41 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(aminomethyl)phenyl]ethyl]-2-propylpentanal is sourced from PubChem (CID 143800079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).