3-amino-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]propan-1-one

C12H14ClNO3 — CID 115005377

IUPAC3-amino-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]propan-1-one
SMILESNCCC(=O)c1ccc(OC2COC2)c(Cl)c1
InChIInChI=1S/C12H14ClNO3/c13-10-5-8(11(15)3-4-14)1-2-12(10)17-9-6-16-7-9/h1-2,5,9H,3-4,6-7,14H2
InChIKeyXJXMEOCWSIRWBM-UHFFFAOYSA-N
MW255.70 g/mol
LogP1.65
Rot. Bonds5

About 3-amino-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]propan-1-one

3-amino-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]propan-1-one (PubChem CID 115005377) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 3-amino-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]propan-1-one
PubChem CID115005377
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name3-amino-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]propan-1-one
SMILESNCCC(=O)c1ccc(OC2COC2)c(Cl)c1
InChIInChI=1S/C12H14ClNO3/c13-10-5-8(11(15)3-4-14)1-2-12(10)17-9-6-16-7-9/h1-2,5,9H,3-4,6-7,14H2
InChIKeyXJXMEOCWSIRWBM-UHFFFAOYSA-N
XLogP1.65
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(3-chloro-4-cyclopentyloxyphenyl)propan-1-one
CID 117423149
4-[3-chloro-4-(oxetan-3-yloxy)phenyl]butanoic acid
CID 117429756
3-amino-1-(3-chloro-4-phenylmethoxyphenyl)propan-1-one
CID 117468024
3-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid
CID 117431954
2-amino-3-[3-chloro-4-(oxetan-3-yloxy)phenyl]propanoic acid
CID 117431915
3-amino-1-(3-chloro-4-methylphenyl)propan-1-one
CID 107561222
3-(4-bromo-2-chlorophenoxy)oxetane
CID 118058057
3-amino-1-[3-methoxy-4-(1-methylazetidin-3-yl)oxyphenyl]propan-1-one
CID 117415452
3-amino-1-[3-chloro-4-(dimethylamino)phenyl]propan-1-one
CID 117325981
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
ethyl 2-(3-chloro-4-cyclopropyloxyphenyl)-2-oxoacetate
CID 117425135

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]propan-1-one?
The IUPAC name of 3-amino-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]propan-1-one (CID 115005377) is 3-amino-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]propan-1-one.
What is the SMILES notation for 3-amino-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]propan-1-one?
The canonical SMILES for 3-amino-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]propan-1-one is NCCC(=O)c1ccc(OC2COC2)c(Cl)c1.
What is the InChIKey of 3-amino-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]propan-1-one?
The InChIKey is XJXMEOCWSIRWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c13-10-5-8(11(15)3-4-14)1-2-12(10)17-9-6-16-7-9/h1-2,5,9H,3-4,6-7,14H2.
What are the key properties of 3-amino-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]propan-1-one?
3-amino-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]propan-1-one has a molecular weight of 255.70 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-chloro-4-(oxetan-3-yloxy)phenyl]propan-1-one is sourced from PubChem (CID 115005377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).