(3-amino-4-chlorophenyl) butaneperoxoate

C10H12ClNO3 — CID 174747534

IUPAC(3-amino-4-chlorophenyl) butaneperoxoate
SMILESCCCC(=O)OOc1ccc(Cl)c(N)c1
InChIInChI=1S/C10H12ClNO3/c1-2-3-10(13)15-14-7-4-5-8(11)9(12)6-7/h4-6H,2-3,12H2,1H3
InChIKeyNAUCDJYICQWKLX-UHFFFAOYSA-N
MW229.66 g/mol
LogP2.56
Rot. Bonds4

About (3-amino-4-chlorophenyl) butaneperoxoate

(3-amino-4-chlorophenyl) butaneperoxoate (PubChem CID 174747534) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is (3-amino-4-chlorophenyl) butaneperoxoate.

Molecular Properties

Compound Name(3-amino-4-chlorophenyl) butaneperoxoate
PubChem CID174747534
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name(3-amino-4-chlorophenyl) butaneperoxoate
SMILESCCCC(=O)OOc1ccc(Cl)c(N)c1
InChIInChI=1S/C10H12ClNO3/c1-2-3-10(13)15-14-7-4-5-8(11)9(12)6-7/h4-6H,2-3,12H2,1H3
InChIKeyNAUCDJYICQWKLX-UHFFFAOYSA-N
XLogP2.56
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-amino-4-chlorophenoxy)acetate
CID 66717604
(4-acetyl-3-nitrophenyl) butaneperoxoate
CID 174769094
2-chloro-5-propan-2-yloxyaniline
CID 39237829
(4-amino-3-methylphenyl) butanoate
CID 70345434
(3-amino-4-chlorophenyl) 3-(2,2-difluorocyclopropyl)propanoate
CID 123901268
(8-aminonaphthalen-2-yl) butanoate
CID 14205663
bis(3-amino-4-chlorophenoxy)-oxophosphanium
CID 57214752
[4-(4-chlorophenyl)phenyl] propaneperoxoate
CID 18544343
(2,6-dichlorophenyl)methyl butanoate
CID 18398420
N-(3-amino-4-chlorophenyl)-4-ethoxybenzamide
CID 18071163
2-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid
CID 104501025
3-(3-amino-4-chlorophenyl)pentanoic acid
CID 67215699

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-chlorophenyl) butaneperoxoate?
The IUPAC name of (3-amino-4-chlorophenyl) butaneperoxoate (CID 174747534) is (3-amino-4-chlorophenyl) butaneperoxoate.
What is the SMILES notation for (3-amino-4-chlorophenyl) butaneperoxoate?
The canonical SMILES for (3-amino-4-chlorophenyl) butaneperoxoate is CCCC(=O)OOc1ccc(Cl)c(N)c1.
What is the InChIKey of (3-amino-4-chlorophenyl) butaneperoxoate?
The InChIKey is NAUCDJYICQWKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c1-2-3-10(13)15-14-7-4-5-8(11)9(12)6-7/h4-6H,2-3,12H2,1H3.
What are the key properties of (3-amino-4-chlorophenyl) butaneperoxoate?
(3-amino-4-chlorophenyl) butaneperoxoate has a molecular weight of 229.66 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-chlorophenyl) butaneperoxoate is sourced from PubChem (CID 174747534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).