(E)-4-[(2-hydroxyphenyl)methylamino]pent-3-en-2-one

C12H15NO2 — CID 163409601

IUPAC(E)-4-[(2-hydroxyphenyl)methylamino]pent-3-en-2-one
SMILESCC(=O)/C=C(\C)NCc1ccccc1O
InChIInChI=1S/C12H15NO2/c1-9(7-10(2)14)13-8-11-5-3-4-6-12(11)15/h3-7,13,15H,8H2,1-2H3/b9-7+
InChIKeyNOIMGJCQEXGHNG-VQHVLOKHSA-N
MW205.26 g/mol
LogP1.97
Rot. Bonds4

About (E)-4-[(2-hydroxyphenyl)methylamino]pent-3-en-2-one

(E)-4-[(2-hydroxyphenyl)methylamino]pent-3-en-2-one (PubChem CID 163409601) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (E)-4-[(2-hydroxyphenyl)methylamino]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(2-hydroxyphenyl)methylamino]pent-3-en-2-one
PubChem CID163409601
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(E)-4-[(2-hydroxyphenyl)methylamino]pent-3-en-2-one
SMILESCC(=O)/C=C(\C)NCc1ccccc1O
InChIInChI=1S/C12H15NO2/c1-9(7-10(2)14)13-8-11-5-3-4-6-12(11)15/h3-7,13,15H,8H2,1-2H3/b9-7+
InChIKeyNOIMGJCQEXGHNG-VQHVLOKHSA-N
XLogP1.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 230856
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2-({[(2S)-1-cyclohexylpropan-2-yl]amino}methyl)phenol
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2(1H)-Pyridinone, 5-ethyl-3-(((2-hydroxyphenyl)methyl)amino)-6-methyl-
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2-((Phenethylamino)methyl)phenol
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N,N'-Bis-(2-hydroxybenzyl)-hexamethylenediamine
CID 1957305
2-[[3-[(2-Hydroxyphenyl)methylamino]propylamino]methyl]phenol
CID 2283723
2-[2-[(2-Hydroxyphenyl)methylamino]ethyl]phenol
CID 59917207
(((2-Aminoethyl)amino)methyl)phenol
CID 3033857
2-Cyclohexylaminomethyl-phenol
CID 408357
Benzenemethanamine, 2-hydroxy-N-methyl-
CID 143701

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2-hydroxyphenyl)methylamino]pent-3-en-2-one?
The IUPAC name of (E)-4-[(2-hydroxyphenyl)methylamino]pent-3-en-2-one (CID 163409601) is (E)-4-[(2-hydroxyphenyl)methylamino]pent-3-en-2-one.
What is the SMILES notation for (E)-4-[(2-hydroxyphenyl)methylamino]pent-3-en-2-one?
The canonical SMILES for (E)-4-[(2-hydroxyphenyl)methylamino]pent-3-en-2-one is CC(=O)/C=C(\C)NCc1ccccc1O.
What is the InChIKey of (E)-4-[(2-hydroxyphenyl)methylamino]pent-3-en-2-one?
The InChIKey is NOIMGJCQEXGHNG-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9(7-10(2)14)13-8-11-5-3-4-6-12(11)15/h3-7,13,15H,8H2,1-2H3/b9-7+.
What are the key properties of (E)-4-[(2-hydroxyphenyl)methylamino]pent-3-en-2-one?
(E)-4-[(2-hydroxyphenyl)methylamino]pent-3-en-2-one has a molecular weight of 205.26 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-hydroxyphenyl)methylamino]pent-3-en-2-one is sourced from PubChem (CID 163409601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).