1-(3-amino-5-chlorophenyl)-2-propoxyethanone

C11H14ClNO2 — CID 116597435

IUPAC1-(3-amino-5-chlorophenyl)-2-propoxyethanone
SMILESCCCOCC(=O)c1cc(N)cc(Cl)c1
InChIInChI=1S/C11H14ClNO2/c1-2-3-15-7-11(14)8-4-9(12)6-10(13)5-8/h4-6H,2-3,7,13H2,1H3
InChIKeyZTPMNDGVISDRFJ-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.53
Rot. Bonds5

About 1-(3-amino-5-chlorophenyl)-2-propoxyethanone

1-(3-amino-5-chlorophenyl)-2-propoxyethanone (PubChem CID 116597435) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 1-(3-amino-5-chlorophenyl)-2-propoxyethanone.

Molecular Properties

Compound Name1-(3-amino-5-chlorophenyl)-2-propoxyethanone
PubChem CID116597435
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name1-(3-amino-5-chlorophenyl)-2-propoxyethanone
SMILESCCCOCC(=O)c1cc(N)cc(Cl)c1
InChIInChI=1S/C11H14ClNO2/c1-2-3-15-7-11(14)8-4-9(12)6-10(13)5-8/h4-6H,2-3,7,13H2,1H3
InChIKeyZTPMNDGVISDRFJ-UHFFFAOYSA-N
XLogP2.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-5-bromophenyl)-2-propoxyethanone
CID 116597183
1-(3-amino-5-chlorophenyl)pent-3-yn-1-one
CID 116597316
1-(3-amino-5-chlorophenyl)-4,4-dimethylpentan-1-one
CID 116597298
1-(3-chloro-4,5-dimethoxyphenyl)-2-propoxyethanone
CID 79567841
4-(2-propoxyacetyl)benzoic acid
CID 57076032
1-(3-amino-5-chlorophenyl)-2-(4-chlorophenyl)ethanone
CID 116597278
2-butoxy-1-(4-chlorophenyl)ethanone
CID 43801198
1-(4-ethylphenyl)-2-(2-propoxyethoxy)ethanone
CID 63684932
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
2-propoxyethyl 3-chlorobenzoate
CID 71145499
1-(3-amino-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107062342
[2-(3-chlorophenyl)-2-oxoethyl] propyl carbonate
CID 141034666

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-chlorophenyl)-2-propoxyethanone?
The IUPAC name of 1-(3-amino-5-chlorophenyl)-2-propoxyethanone (CID 116597435) is 1-(3-amino-5-chlorophenyl)-2-propoxyethanone.
What is the SMILES notation for 1-(3-amino-5-chlorophenyl)-2-propoxyethanone?
The canonical SMILES for 1-(3-amino-5-chlorophenyl)-2-propoxyethanone is CCCOCC(=O)c1cc(N)cc(Cl)c1.
What is the InChIKey of 1-(3-amino-5-chlorophenyl)-2-propoxyethanone?
The InChIKey is ZTPMNDGVISDRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-2-3-15-7-11(14)8-4-9(12)6-10(13)5-8/h4-6H,2-3,7,13H2,1H3.
What are the key properties of 1-(3-amino-5-chlorophenyl)-2-propoxyethanone?
1-(3-amino-5-chlorophenyl)-2-propoxyethanone has a molecular weight of 227.69 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-chlorophenyl)-2-propoxyethanone is sourced from PubChem (CID 116597435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).