(1-amino-2-oxo-1-phenylbutyl) hypochlorite

C10H12ClNO2 — CID 151805316

IUPAC(1-amino-2-oxo-1-phenylbutyl) hypochlorite
SMILESCCC(=O)C(N)(OCl)c1ccccc1
InChIInChI=1S/C10H12ClNO2/c1-2-9(13)10(12,14-11)8-6-4-3-5-7-8/h3-7H,2,12H2,1H3
InChIKeyRZMBZTRYILYMQZ-UHFFFAOYSA-N
MW213.66 g/mol
LogP1.95
Rot. Bonds4

About (1-amino-2-oxo-1-phenylbutyl) hypochlorite

(1-amino-2-oxo-1-phenylbutyl) hypochlorite (PubChem CID 151805316) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is (1-amino-2-oxo-1-phenylbutyl) hypochlorite.

Molecular Properties

Compound Name(1-amino-2-oxo-1-phenylbutyl) hypochlorite
PubChem CID151805316
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name(1-amino-2-oxo-1-phenylbutyl) hypochlorite
SMILESCCC(=O)C(N)(OCl)c1ccccc1
InChIInChI=1S/C10H12ClNO2/c1-2-9(13)10(12,14-11)8-6-4-3-5-7-8/h3-7H,2,12H2,1H3
InChIKeyRZMBZTRYILYMQZ-UHFFFAOYSA-N
XLogP1.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-phenylhexan-3-one
CID 67459117
2,2-diphenylpentan-3-one
CID 70793023
1,1-dihydroxy-1-phenylbutan-2-one
CID 162740160
4-ethyl-4-phenylhexan-3-one
CID 63083231
(2R)-1-hydroxy-2-methyl-2-phenylpentan-3-one
CID 101403805
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
2-amino-2-phenylhexan-3-one
CID 116563859
(2R)-2-amino-2-phenylpropanoyl chloride
CID 141365713
5-ethyl-5-hydroxy-4-methyl-4-phenylheptan-3-one
CID 145233914
5-hydroxy-4,5-dimethyl-4-phenylheptan-3-one
CID 145233925
4-chloro-4-phenyloctadecan-3-one
CID 70425101

Frequently Asked Questions

What is the IUPAC name of (1-amino-2-oxo-1-phenylbutyl) hypochlorite?
The IUPAC name of (1-amino-2-oxo-1-phenylbutyl) hypochlorite (CID 151805316) is (1-amino-2-oxo-1-phenylbutyl) hypochlorite.
What is the SMILES notation for (1-amino-2-oxo-1-phenylbutyl) hypochlorite?
The canonical SMILES for (1-amino-2-oxo-1-phenylbutyl) hypochlorite is CCC(=O)C(N)(OCl)c1ccccc1.
What is the InChIKey of (1-amino-2-oxo-1-phenylbutyl) hypochlorite?
The InChIKey is RZMBZTRYILYMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-2-9(13)10(12,14-11)8-6-4-3-5-7-8/h3-7H,2,12H2,1H3.
What are the key properties of (1-amino-2-oxo-1-phenylbutyl) hypochlorite?
(1-amino-2-oxo-1-phenylbutyl) hypochlorite has a molecular weight of 213.66 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2-oxo-1-phenylbutyl) hypochlorite is sourced from PubChem (CID 151805316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).