1-[4-(1-aminoethyl)phenyl]octan-1-one

C16H25NO — CID 67603381

IUPAC1-[4-(1-aminoethyl)phenyl]octan-1-one
SMILESCCCCCCCC(=O)c1ccc(C(C)N)cc1
InChIInChI=1S/C16H25NO/c1-3-4-5-6-7-8-16(18)15-11-9-14(10-12-15)13(2)17/h9-13H,3-8,17H2,1-2H3
InChIKeyXDBFZZLLFASDJG-UHFFFAOYSA-N
MW247.38 g/mol
LogP4.25
Rot. Bonds8

About 1-[4-(1-aminoethyl)phenyl]octan-1-one

1-[4-(1-aminoethyl)phenyl]octan-1-one (PubChem CID 67603381) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)phenyl]octan-1-one.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)phenyl]octan-1-one
PubChem CID67603381
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-[4-(1-aminoethyl)phenyl]octan-1-one
SMILESCCCCCCCC(=O)c1ccc(C(C)N)cc1
InChIInChI=1S/C16H25NO/c1-3-4-5-6-7-8-16(18)15-11-9-14(10-12-15)13(2)17/h9-13H,3-8,17H2,1-2H3
InChIKeyXDBFZZLLFASDJG-UHFFFAOYSA-N
XLogP4.25
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(4-hydroxyphenyl)nonan-1-one
CID 170171737
1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132
1-[4-(2-methylpropyl)phenyl]decan-1-one
CID 65449495
N-[4-(1-aminoethyl)phenyl]nonanamide
CID 65449674
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
1-[4-(aminomethyl)phenyl]undecan-1-one
CID 116548206
1-[4-[(4-octanoylphenyl)methyl]phenyl]octan-1-one
CID 139210791
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
1-(4-chlorophenyl)heptan-1-one
CID 12510889
1-phenylheptadecan-1-one
CID 577626
1-(4-ethylsulfanylphenyl)nonan-1-one
CID 106847827

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)phenyl]octan-1-one?
The IUPAC name of 1-[4-(1-aminoethyl)phenyl]octan-1-one (CID 67603381) is 1-[4-(1-aminoethyl)phenyl]octan-1-one.
What is the SMILES notation for 1-[4-(1-aminoethyl)phenyl]octan-1-one?
The canonical SMILES for 1-[4-(1-aminoethyl)phenyl]octan-1-one is CCCCCCCC(=O)c1ccc(C(C)N)cc1.
What is the InChIKey of 1-[4-(1-aminoethyl)phenyl]octan-1-one?
The InChIKey is XDBFZZLLFASDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-3-4-5-6-7-8-16(18)15-11-9-14(10-12-15)13(2)17/h9-13H,3-8,17H2,1-2H3.
What are the key properties of 1-[4-(1-aminoethyl)phenyl]octan-1-one?
1-[4-(1-aminoethyl)phenyl]octan-1-one has a molecular weight of 247.38 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)phenyl]octan-1-one is sourced from PubChem (CID 67603381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).