(Z)-4-amino-4-(4-tert-butylphenyl)-1-hydroxybut-3-en-2-one

C14H19NO2 — CID 117062251

IUPAC(Z)-4-amino-4-(4-tert-butylphenyl)-1-hydroxybut-3-en-2-one
SMILESCC(C)(C)c1ccc(/C(N)=C/C(=O)CO)cc1
InChIInChI=1S/C14H19NO2/c1-14(2,3)11-6-4-10(5-7-11)13(15)8-12(17)9-16/h4-8,16H,9,15H2,1-3H3/b13-8-
InChIKeyKKEVUAYIYIGJLY-JYRVWZFOSA-N
MW233.31 g/mol
LogP1.85
Rot. Bonds3

About (Z)-4-amino-4-(4-tert-butylphenyl)-1-hydroxybut-3-en-2-one

(Z)-4-amino-4-(4-tert-butylphenyl)-1-hydroxybut-3-en-2-one (PubChem CID 117062251) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (Z)-4-amino-4-(4-tert-butylphenyl)-1-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-amino-4-(4-tert-butylphenyl)-1-hydroxybut-3-en-2-one
PubChem CID117062251
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(Z)-4-amino-4-(4-tert-butylphenyl)-1-hydroxybut-3-en-2-one
SMILESCC(C)(C)c1ccc(/C(N)=C/C(=O)CO)cc1
InChIInChI=1S/C14H19NO2/c1-14(2,3)11-6-4-10(5-7-11)13(15)8-12(17)9-16/h4-8,16H,9,15H2,1-3H3/b13-8-
InChIKeyKKEVUAYIYIGJLY-JYRVWZFOSA-N
XLogP1.85
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[amino-(4-tert-butylphenyl)methylidene]azanium
CID 6346947
4-tert-butylbenzohydrazide;hydrochloride
CID 175372968
(Z)-3-(4-tert-butylphenyl)but-2-en-1-ol
CID 176916029
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
4-tert-butylbenzoic acid;copper
CID 67780260
(Z)-1-(4-tert-butylphenyl)-3-[4-[(Z)-3-(4-tert-butylphenyl)-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-hydroxyprop-2-en-1-one
CID 122387607
2,3-bis(4-tert-butylbenzoyl)-1,4-bis(4-tert-butylphenyl)but-2-ene-1,4-dione
CID 15471929
CID 157428380
CID 157428380
3-(4-tert-butylphenyl)-2-methylbut-2-en-1-ol
CID 57275528
2-(4-tert-butylphenyl)-3-methylbut-2-en-1-ol
CID 178015326
1,5-bis(4-tert-butylphenyl)pentane-1,3,5-trione
CID 66932735

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-4-(4-tert-butylphenyl)-1-hydroxybut-3-en-2-one?
The IUPAC name of (Z)-4-amino-4-(4-tert-butylphenyl)-1-hydroxybut-3-en-2-one (CID 117062251) is (Z)-4-amino-4-(4-tert-butylphenyl)-1-hydroxybut-3-en-2-one.
What is the SMILES notation for (Z)-4-amino-4-(4-tert-butylphenyl)-1-hydroxybut-3-en-2-one?
The canonical SMILES for (Z)-4-amino-4-(4-tert-butylphenyl)-1-hydroxybut-3-en-2-one is CC(C)(C)c1ccc(/C(N)=C/C(=O)CO)cc1.
What is the InChIKey of (Z)-4-amino-4-(4-tert-butylphenyl)-1-hydroxybut-3-en-2-one?
The InChIKey is KKEVUAYIYIGJLY-JYRVWZFOSA-N. The full InChI is InChI=1S/C14H19NO2/c1-14(2,3)11-6-4-10(5-7-11)13(15)8-12(17)9-16/h4-8,16H,9,15H2,1-3H3/b13-8-.
What are the key properties of (Z)-4-amino-4-(4-tert-butylphenyl)-1-hydroxybut-3-en-2-one?
(Z)-4-amino-4-(4-tert-butylphenyl)-1-hydroxybut-3-en-2-one has a molecular weight of 233.31 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-4-(4-tert-butylphenyl)-1-hydroxybut-3-en-2-one is sourced from PubChem (CID 117062251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).