(E)-3-(3-bromophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide

C16H22BrNO2 — CID 106353315

IUPAC(E)-3-(3-bromophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
SMILESCC(C)(C)C(CCO)NC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C16H22BrNO2/c1-16(2,3)14(9-10-19)18-15(20)8-7-12-5-4-6-13(17)11-12/h4-8,11,14,19H,9-10H2,1-3H3,(H,18,20)/b8-7+
InChIKeyAAZXFJAEXBHVDP-BQYQJAHWSA-N
MW340.26 g/mol
LogP3.38
Rot. Bonds5

About (E)-3-(3-bromophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide

(E)-3-(3-bromophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide (PubChem CID 106353315) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
PubChem CID106353315
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name(E)-3-(3-bromophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
SMILESCC(C)(C)C(CCO)NC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C16H22BrNO2/c1-16(2,3)14(9-10-19)18-15(20)8-7-12-5-4-6-13(17)11-12/h4-8,11,14,19H,9-10H2,1-3H3,(H,18,20)/b8-7+
InChIKeyAAZXFJAEXBHVDP-BQYQJAHWSA-N
XLogP3.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-dichlorophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
CID 106352966
2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630920
(E)-3-(4-cyanophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide
CID 106352996
5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid
CID 82854622
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
CID 114177469
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 103940956
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 106353283
(E)-N-benzhydryl-3-(3-bromophenyl)prop-2-enamide
CID 7930993
(E)-3-(3-bromophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide
CID 103933608
2-(3-bromophenoxy)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)acetamide
CID 103940873
(E)-3-(3-bromophenyl)-N-[(2S)-2-hydroxypropyl]prop-2-enamide
CID 83058983
(E)-3-(3-bromophenyl)prop-2-enehydrazide
CID 43236571

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide (CID 106353315) is (E)-3-(3-bromophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide is CC(C)(C)C(CCO)NC(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide?
The InChIKey is AAZXFJAEXBHVDP-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-16(2,3)14(9-10-19)18-15(20)8-7-12-5-4-6-13(17)11-12/h4-8,11,14,19H,9-10H2,1-3H3,(H,18,20)/b8-7+.
What are the key properties of (E)-3-(3-bromophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide?
(E)-3-(3-bromophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide has a molecular weight of 340.26 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)prop-2-enamide is sourced from PubChem (CID 106353315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).