1-[3-amino-4-[2-(4-chlorophenoxy)ethoxy]phenyl]ethanone

C16H16ClNO3 — CID 93212295

IUPAC1-[3-amino-4-[2-(4-chlorophenoxy)ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCOc2ccc(Cl)cc2)c(N)c1
InChIInChI=1S/C16H16ClNO3/c1-11(19)12-2-7-16(15(18)10-12)21-9-8-20-14-5-3-13(17)4-6-14/h2-7,10H,8-9,18H2,1H3
InChIKeyCIYRARJLJAXRHC-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.58
Rot. Bonds6

About 1-[3-amino-4-[2-(4-chlorophenoxy)ethoxy]phenyl]ethanone

1-[3-amino-4-[2-(4-chlorophenoxy)ethoxy]phenyl]ethanone (PubChem CID 93212295) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 1-[3-amino-4-[2-(4-chlorophenoxy)ethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-amino-4-[2-(4-chlorophenoxy)ethoxy]phenyl]ethanone
PubChem CID93212295
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name1-[3-amino-4-[2-(4-chlorophenoxy)ethoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCCOc2ccc(Cl)cc2)c(N)c1
InChIInChI=1S/C16H16ClNO3/c1-11(19)12-2-7-16(15(18)10-12)21-9-8-20-14-5-3-13(17)4-6-14/h2-7,10H,8-9,18H2,1H3
InChIKeyCIYRARJLJAXRHC-UHFFFAOYSA-N
XLogP3.58
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.58
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

1-[3-amino-4-[3-(4-methylphenoxy)propoxy]phenyl]ethanone
CID 82064182
5-chloro-2-[2-(4-chlorophenoxy)ethoxy]aniline
CID 39418964
3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid
CID 20988525
2-[4-(2-acetyloxyethoxy)-3-aminophenoxy]ethyl acetate
CID 22708942
1-[3-amino-4-[(3-chlorophenyl)methoxy]phenyl]ethanone
CID 82064162
3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 82057315
methyl 3-amino-4-(2-phenoxyethoxy)benzoate
CID 61305621
2-[2-amino-4-(2-aminoethoxy)phenoxy]ethyl acetate
CID 123723244
1-[3-[(4-chlorophenoxy)methyl]-4-ethoxyphenyl]ethanone
CID 60627754
1-[3-amino-4-(2-bromo-4-chlorophenoxy)phenyl]ethanone
CID 170632658
1-[4-[2-(2,4-dichlorophenoxy)ethoxy]-3-methoxyphenyl]ethanone
CID 112788064
1-[3-amino-4-(3-chlorophenoxy)phenyl]ethanone
CID 82133162

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-[2-(4-chlorophenoxy)ethoxy]phenyl]ethanone?
The IUPAC name of 1-[3-amino-4-[2-(4-chlorophenoxy)ethoxy]phenyl]ethanone (CID 93212295) is 1-[3-amino-4-[2-(4-chlorophenoxy)ethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-amino-4-[2-(4-chlorophenoxy)ethoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-amino-4-[2-(4-chlorophenoxy)ethoxy]phenyl]ethanone is CC(=O)c1ccc(OCCOc2ccc(Cl)cc2)c(N)c1.
What is the InChIKey of 1-[3-amino-4-[2-(4-chlorophenoxy)ethoxy]phenyl]ethanone?
The InChIKey is CIYRARJLJAXRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-11(19)12-2-7-16(15(18)10-12)21-9-8-20-14-5-3-13(17)4-6-14/h2-7,10H,8-9,18H2,1H3.
What are the key properties of 1-[3-amino-4-[2-(4-chlorophenoxy)ethoxy]phenyl]ethanone?
1-[3-amino-4-[2-(4-chlorophenoxy)ethoxy]phenyl]ethanone has a molecular weight of 305.76 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-[2-(4-chlorophenoxy)ethoxy]phenyl]ethanone is sourced from PubChem (CID 93212295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).