1-[4-(4-aminobutyl)phenoxy]propan-2-one

C13H19NO2 — CID 59750591

IUPAC1-[4-(4-aminobutyl)phenoxy]propan-2-one
SMILESCC(=O)COc1ccc(CCCCN)cc1
InChIInChI=1S/C13H19NO2/c1-11(15)10-16-13-7-5-12(6-8-13)4-2-3-9-14/h5-8H,2-4,9-10,14H2,1H3
InChIKeyYKZXNKXDPMULGZ-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.94
Rot. Bonds7

About 1-[4-(4-aminobutyl)phenoxy]propan-2-one

1-[4-(4-aminobutyl)phenoxy]propan-2-one (PubChem CID 59750591) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-[4-(4-aminobutyl)phenoxy]propan-2-one.

Molecular Properties

Compound Name1-[4-(4-aminobutyl)phenoxy]propan-2-one
PubChem CID59750591
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-[4-(4-aminobutyl)phenoxy]propan-2-one
SMILESCC(=O)COc1ccc(CCCCN)cc1
InChIInChI=1S/C13H19NO2/c1-11(15)10-16-13-7-5-12(6-8-13)4-2-3-9-14/h5-8H,2-4,9-10,14H2,1H3
InChIKeyYKZXNKXDPMULGZ-UHFFFAOYSA-N
XLogP1.94
TPSA52.32 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 ≤ 51.94
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

2-[4-(4-aminobutyl)phenoxy]-N,N-dimethylacetamide
CID 22054431
1-(4-ethylphenoxy)propan-2-one
CID 21325379
2-(4-nonylphenoxy)acetamide
CID 54388059
2-[4-(3-aminopropyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 170879092
1-[4-[4-(2-oxopropoxy)phenoxy]phenoxy]propan-2-one
CID 134691477
4-[4-(2-methylprop-2-enoxy)phenyl]butan-2-one
CID 24695398
4-(4-heptylphenoxy)butan-1-amine
CID 164576429
methyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 15674417
16-[4-(2-(18F)fluoroethoxy)phenyl]hexadecan-2-one
CID 87414721
10-(4-methoxyphenyl)decan-1-amine
CID 70566558
4-(4-methoxyphenyl)butan-1-amine;hydrochloride
CID 22715047
4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminobutyl)phenoxy]propan-2-one?
The IUPAC name of 1-[4-(4-aminobutyl)phenoxy]propan-2-one (CID 59750591) is 1-[4-(4-aminobutyl)phenoxy]propan-2-one.
What is the SMILES notation for 1-[4-(4-aminobutyl)phenoxy]propan-2-one?
The canonical SMILES for 1-[4-(4-aminobutyl)phenoxy]propan-2-one is CC(=O)COc1ccc(CCCCN)cc1.
What is the InChIKey of 1-[4-(4-aminobutyl)phenoxy]propan-2-one?
The InChIKey is YKZXNKXDPMULGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-11(15)10-16-13-7-5-12(6-8-13)4-2-3-9-14/h5-8H,2-4,9-10,14H2,1H3.
What are the key properties of 1-[4-(4-aminobutyl)phenoxy]propan-2-one?
1-[4-(4-aminobutyl)phenoxy]propan-2-one has a molecular weight of 221.30 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminobutyl)phenoxy]propan-2-one is sourced from PubChem (CID 59750591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).