5-[(4-methoxyphenyl)methylamino]pentan-2-one

C13H19NO2 — CID 115236436

IUPAC5-[(4-methoxyphenyl)methylamino]pentan-2-one
SMILESCOc1ccc(CNCCCC(C)=O)cc1
InChIInChI=1S/C13H19NO2/c1-11(15)4-3-9-14-10-12-5-7-13(16-2)8-6-12/h5-8,14H,3-4,9-10H2,1-2H3
InChIKeyZFOSRUDBBDUBQK-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.15
Rot. Bonds7

About 5-[(4-methoxyphenyl)methylamino]pentan-2-one

5-[(4-methoxyphenyl)methylamino]pentan-2-one (PubChem CID 115236436) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methylamino]pentan-2-one.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methylamino]pentan-2-one
PubChem CID115236436
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name5-[(4-methoxyphenyl)methylamino]pentan-2-one
SMILESCOc1ccc(CNCCCC(C)=O)cc1
InChIInChI=1S/C13H19NO2/c1-11(15)4-3-9-14-10-12-5-7-13(16-2)8-6-12/h5-8,14H,3-4,9-10H2,1-2H3
InChIKeyZFOSRUDBBDUBQK-UHFFFAOYSA-N
XLogP2.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-methoxynaphthalen-2-yl)methylamino]butanoic acid
CID 60782976
5-[[4-(2-methylpropyl)phenyl]methylamino]pentan-2-one
CID 115236449
N-[(4-methoxyphenyl)methyl]-4-oxopentanamide
CID 60636923
2-[6-[(4-methoxyphenyl)methylamino]hexylamino]ethanol
CID 22006364
N'-[(4-methoxyphenyl)methyl]-N-[2-[(4-methoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;hydrochloride
CID 54604345
3-[(4-methoxyphenyl)methylamino]propyl 2-methoxyacetate
CID 82533370
N-butyl-3-[(4-methoxyphenyl)methylamino]propanamide
CID 109012203
[(E)-6-[(4-methoxyphenyl)methylamino]hex-2-enyl] acetate
CID 11011297
2-[(4-methoxyphenyl)methylamino]ethylurea
CID 83110239
2-[(4-methoxyphenyl)methylamino]ethanol;hydrochloride
CID 17292349
N-[2-(4-methoxyphenyl)ethyl]-3-[(4-methoxyphenyl)methylamino]propanamide
CID 109022424
[(E)-7-[(4-methoxyphenyl)methylamino]hept-2-enyl] acetate
CID 15249565

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methylamino]pentan-2-one?
The IUPAC name of 5-[(4-methoxyphenyl)methylamino]pentan-2-one (CID 115236436) is 5-[(4-methoxyphenyl)methylamino]pentan-2-one.
What is the SMILES notation for 5-[(4-methoxyphenyl)methylamino]pentan-2-one?
The canonical SMILES for 5-[(4-methoxyphenyl)methylamino]pentan-2-one is COc1ccc(CNCCCC(C)=O)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methylamino]pentan-2-one?
The InChIKey is ZFOSRUDBBDUBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-11(15)4-3-9-14-10-12-5-7-13(16-2)8-6-12/h5-8,14H,3-4,9-10H2,1-2H3.
What are the key properties of 5-[(4-methoxyphenyl)methylamino]pentan-2-one?
5-[(4-methoxyphenyl)methylamino]pentan-2-one has a molecular weight of 221.30 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methylamino]pentan-2-one is sourced from PubChem (CID 115236436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).