3-[2-(propylaminomethyl)phenyl]propanal

C13H19NO — CID 135192153

IUPAC3-[2-(propylaminomethyl)phenyl]propanal
SMILESCCCNCc1ccccc1CCC=O
InChIInChI=1S/C13H19NO/c1-2-9-14-11-13-7-4-3-6-12(13)8-5-10-15/h3-4,6-7,10,14H,2,5,8-9,11H2,1H3
InChIKeyRJXPUAKVILRSHQ-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.32
Rot. Bonds7

About 3-[2-(propylaminomethyl)phenyl]propanal

3-[2-(propylaminomethyl)phenyl]propanal (PubChem CID 135192153) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 3-[2-(propylaminomethyl)phenyl]propanal.

Molecular Properties

Compound Name3-[2-(propylaminomethyl)phenyl]propanal
PubChem CID135192153
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name3-[2-(propylaminomethyl)phenyl]propanal
SMILESCCCNCc1ccccc1CCC=O
InChIInChI=1S/C13H19NO/c1-2-9-14-11-13-7-4-3-6-12(13)8-5-10-15/h3-4,6-7,10,14H,2,5,8-9,11H2,1H3
InChIKeyRJXPUAKVILRSHQ-UHFFFAOYSA-N
XLogP2.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.32
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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Related Compounds

3-[5-(hydroxyamino)-2-(propylaminomethyl)phenyl]propanal
CID 135192154
3-(2-butylphenyl)propanal;propanal
CID 175603438
N-[[2-[(Z)-prop-1-enyl]phenyl]methyl]propan-1-amine
CID 143541602
2-methyl-N-(2-methylpropyl)-N-[[2-(propylaminomethyl)phenyl]methyl]propan-1-amine
CID 63491895
N-[[2-[(2-ethylphenoxy)methyl]phenyl]methyl]propan-1-amine
CID 63496111
N-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine
CID 14801566
N-[[2-(2,2-difluoroethoxymethyl)phenyl]methyl]propan-1-amine
CID 82006882
N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 55070158
3-(2-methylphenyl)propanal
CID 15191870
N-[[2-(4-propylphenyl)phenyl]methyl]propan-1-amine
CID 63424634
N-[[2-(2,3-dichlorophenyl)phenyl]methyl]propan-1-amine
CID 63424188
N-[[2-(pentoxymethyl)phenyl]methyl]propan-1-amine
CID 62449906

Frequently Asked Questions

What is the IUPAC name of 3-[2-(propylaminomethyl)phenyl]propanal?
The IUPAC name of 3-[2-(propylaminomethyl)phenyl]propanal (CID 135192153) is 3-[2-(propylaminomethyl)phenyl]propanal.
What is the SMILES notation for 3-[2-(propylaminomethyl)phenyl]propanal?
The canonical SMILES for 3-[2-(propylaminomethyl)phenyl]propanal is CCCNCc1ccccc1CCC=O.
What is the InChIKey of 3-[2-(propylaminomethyl)phenyl]propanal?
The InChIKey is RJXPUAKVILRSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-2-9-14-11-13-7-4-3-6-12(13)8-5-10-15/h3-4,6-7,10,14H,2,5,8-9,11H2,1H3.
What are the key properties of 3-[2-(propylaminomethyl)phenyl]propanal?
3-[2-(propylaminomethyl)phenyl]propanal has a molecular weight of 205.30 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(propylaminomethyl)phenyl]propanal is sourced from PubChem (CID 135192153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).