2-amino-5-phenylpent-1-en-1-one;hydrate

C11H15NO2 — CID 176533871

IUPAC2-amino-5-phenylpent-1-en-1-one;hydrate
SMILESNC(=C=O)CCCc1ccccc1.O
InChIInChI=1S/C11H13NO.H2O/c12-11(9-13)8-4-7-10-5-2-1-3-6-10;/h1-3,5-6H,4,7-8,12H2;1H2
InChIKeyIQSJUCVNLVRVCD-UHFFFAOYSA-N
MW193.25 g/mol
LogP0.86
Rot. Bonds4

About 2-amino-5-phenylpent-1-en-1-one;hydrate

2-amino-5-phenylpent-1-en-1-one;hydrate (PubChem CID 176533871) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 2-amino-5-phenylpent-1-en-1-one;hydrate.

Molecular Properties

Compound Name2-amino-5-phenylpent-1-en-1-one;hydrate
PubChem CID176533871
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name2-amino-5-phenylpent-1-en-1-one;hydrate
SMILESNC(=C=O)CCCc1ccccc1.O
InChIInChI=1S/C11H13NO.H2O/c12-11(9-13)8-4-7-10-5-2-1-3-6-10;/h1-3,5-6H,4,7-8,12H2;1H2
InChIKeyIQSJUCVNLVRVCD-UHFFFAOYSA-N
XLogP0.86
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-amino-6-phenylhex-2-enamide;hydrochloride
CID 19070463
5-phenylpentan-2-one
CID 16701
4-phenylbutanoyl chloride
CID 11789865
4-phenylbutylbenzene
CID 141301927
lithium 4-phenylbutanoate
CID 50923149
isocyanic acid;3-phenylpropan-1-ol
CID 174947619
calcium bis(4-phenylbutanoate)
CID 11187721
cyanamide;3-phenylpropan-1-ol
CID 174483450
6-oxo-9-phenylnonanenitrile
CID 12034522
8-amino-1-phenyloctan-4-one
CID 116571907
benzyl 4-phenylbutanoate
CID 11961623
4-phenyl-N-prop-2-ynylbutanamide
CID 60769101

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-phenylpent-1-en-1-one;hydrate?
The IUPAC name of 2-amino-5-phenylpent-1-en-1-one;hydrate (CID 176533871) is 2-amino-5-phenylpent-1-en-1-one;hydrate.
What is the SMILES notation for 2-amino-5-phenylpent-1-en-1-one;hydrate?
The canonical SMILES for 2-amino-5-phenylpent-1-en-1-one;hydrate is NC(=C=O)CCCc1ccccc1.O.
What is the InChIKey of 2-amino-5-phenylpent-1-en-1-one;hydrate?
The InChIKey is IQSJUCVNLVRVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO.H2O/c12-11(9-13)8-4-7-10-5-2-1-3-6-10;/h1-3,5-6H,4,7-8,12H2;1H2.
What are the key properties of 2-amino-5-phenylpent-1-en-1-one;hydrate?
2-amino-5-phenylpent-1-en-1-one;hydrate has a molecular weight of 193.25 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-phenylpent-1-en-1-one;hydrate is sourced from PubChem (CID 176533871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).