1-[3-amino-4-[(3-chlorophenyl)methoxy]phenyl]butan-1-one

C17H18ClNO2 — CID 82064262

IUPAC1-[3-amino-4-[(3-chlorophenyl)methoxy]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(OCc2cccc(Cl)c2)c(N)c1
InChIInChI=1S/C17H18ClNO2/c1-2-4-16(20)13-7-8-17(15(19)10-13)21-11-12-5-3-6-14(18)9-12/h3,5-10H,2,4,11,19H2,1H3
InChIKeyOFURPXWCZPUICE-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.48
Rot. Bonds6

About 1-[3-amino-4-[(3-chlorophenyl)methoxy]phenyl]butan-1-one

1-[3-amino-4-[(3-chlorophenyl)methoxy]phenyl]butan-1-one (PubChem CID 82064262) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 1-[3-amino-4-[(3-chlorophenyl)methoxy]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[3-amino-4-[(3-chlorophenyl)methoxy]phenyl]butan-1-one
PubChem CID82064262
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name1-[3-amino-4-[(3-chlorophenyl)methoxy]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(OCc2cccc(Cl)c2)c(N)c1
InChIInChI=1S/C17H18ClNO2/c1-2-4-16(20)13-7-8-17(15(19)10-13)21-11-12-5-3-6-14(18)9-12/h3,5-10H,2,4,11,19H2,1H3
InChIKeyOFURPXWCZPUICE-UHFFFAOYSA-N
XLogP4.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-amino-4-[(3-chlorophenyl)methoxy]phenyl]ethanone
CID 82064162
1-[3-amino-4-(2-phenylethoxy)phenyl]butan-1-one
CID 82064270
3-chloro-4-[(3-chlorophenyl)methoxy]benzoate
CID 8707027
2-(2-amino-4-butanoylphenoxy)-N,N-diethylacetamide
CID 82064251
4-[(3-chlorophenyl)methoxy]naphthalen-1-amine
CID 63690468
ethyl 3-amino-4-[(3-fluorophenyl)methoxy]benzoate
CID 82057348
2-[(3-chlorophenyl)methoxy]-5-fluoro-4-methylaniline
CID 103591049
(3-chlorophenyl)methyl 4-amino-3-methylbenzoate
CID 61320679
2-[(3-chlorophenyl)methoxy]-6-methylaniline
CID 43438078
5-chloro-2-[(3-chlorophenyl)methoxy]benzoate
CID 7023057
1-[3-methyl-4-[(4-methylphenyl)methoxy]phenyl]butan-1-one
CID 82051586
1-[3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]butan-1-one
CID 82064250

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-[(3-chlorophenyl)methoxy]phenyl]butan-1-one?
The IUPAC name of 1-[3-amino-4-[(3-chlorophenyl)methoxy]phenyl]butan-1-one (CID 82064262) is 1-[3-amino-4-[(3-chlorophenyl)methoxy]phenyl]butan-1-one.
What is the SMILES notation for 1-[3-amino-4-[(3-chlorophenyl)methoxy]phenyl]butan-1-one?
The canonical SMILES for 1-[3-amino-4-[(3-chlorophenyl)methoxy]phenyl]butan-1-one is CCCC(=O)c1ccc(OCc2cccc(Cl)c2)c(N)c1.
What is the InChIKey of 1-[3-amino-4-[(3-chlorophenyl)methoxy]phenyl]butan-1-one?
The InChIKey is OFURPXWCZPUICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-2-4-16(20)13-7-8-17(15(19)10-13)21-11-12-5-3-6-14(18)9-12/h3,5-10H,2,4,11,19H2,1H3.
What are the key properties of 1-[3-amino-4-[(3-chlorophenyl)methoxy]phenyl]butan-1-one?
1-[3-amino-4-[(3-chlorophenyl)methoxy]phenyl]butan-1-one has a molecular weight of 303.79 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-[(3-chlorophenyl)methoxy]phenyl]butan-1-one is sourced from PubChem (CID 82064262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).