1-[3-amino-4-[3-(4-methylphenoxy)propoxy]phenyl]ethanone

C18H21NO3 — CID 82064182

IUPAC1-[3-amino-4-[3-(4-methylphenoxy)propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCOc2ccc(C)cc2)c(N)c1
InChIInChI=1S/C18H21NO3/c1-13-4-7-16(8-5-13)21-10-3-11-22-18-9-6-15(14(2)20)12-17(18)19/h4-9,12H,3,10-11,19H2,1-2H3
InChIKeyRSZCCHQRRSCJLN-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.63
Rot. Bonds7

About 1-[3-amino-4-[3-(4-methylphenoxy)propoxy]phenyl]ethanone

1-[3-amino-4-[3-(4-methylphenoxy)propoxy]phenyl]ethanone (PubChem CID 82064182) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[3-amino-4-[3-(4-methylphenoxy)propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-4-[3-(4-methylphenoxy)propoxy]phenyl]ethanone
PubChem CID82064182
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name1-[3-amino-4-[3-(4-methylphenoxy)propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCCOc2ccc(C)cc2)c(N)c1
InChIInChI=1S/C18H21NO3/c1-13-4-7-16(8-5-13)21-10-3-11-22-18-9-6-15(14(2)20)12-17(18)19/h4-9,12H,3,10-11,19H2,1-2H3
InChIKeyRSZCCHQRRSCJLN-UHFFFAOYSA-N
XLogP3.63
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 82057315
1-[3-amino-4-[2-(4-chlorophenoxy)ethoxy]phenyl]ethanone
CID 93212295
5-methyl-2-(3-phenoxypropoxy)aniline
CID 62056343
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673
3-amino-4-butoxybenzamide
CID 43448596
2-[4-(2-acetyloxyethoxy)-3-aminophenoxy]ethyl acetate
CID 22708942
methyl 3-amino-4-(2-phenoxyethoxy)benzoate
CID 61305621
2-[2-(4-methylphenoxy)ethoxy]aniline
CID 23010232
1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone
CID 82152534
1-[3-amino-4-(2-morpholin-4-ylethoxy)phenyl]ethanone
CID 82064195
2-methyl-3-[3-(4-methylphenoxy)propoxy]aniline
CID 82097227
3-amino-N-methyl-4-[2-(3-methylphenoxy)ethoxy]benzamide
CID 82070425

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-[3-(4-methylphenoxy)propoxy]phenyl]ethanone?
The IUPAC name of 1-[3-amino-4-[3-(4-methylphenoxy)propoxy]phenyl]ethanone (CID 82064182) is 1-[3-amino-4-[3-(4-methylphenoxy)propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-amino-4-[3-(4-methylphenoxy)propoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-amino-4-[3-(4-methylphenoxy)propoxy]phenyl]ethanone is CC(=O)c1ccc(OCCCOc2ccc(C)cc2)c(N)c1.
What is the InChIKey of 1-[3-amino-4-[3-(4-methylphenoxy)propoxy]phenyl]ethanone?
The InChIKey is RSZCCHQRRSCJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-13-4-7-16(8-5-13)21-10-3-11-22-18-9-6-15(14(2)20)12-17(18)19/h4-9,12H,3,10-11,19H2,1-2H3.
What are the key properties of 1-[3-amino-4-[3-(4-methylphenoxy)propoxy]phenyl]ethanone?
1-[3-amino-4-[3-(4-methylphenoxy)propoxy]phenyl]ethanone has a molecular weight of 299.37 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-[3-(4-methylphenoxy)propoxy]phenyl]ethanone is sourced from PubChem (CID 82064182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).