(E)-3-(2-bromo-4-methylphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)prop-2-en-1-one

C17H22BrNO2 — CID 107406203

IUPAC(E)-3-(2-bromo-4-methylphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCCC(C)(O)CC2)c(Br)c1
InChIInChI=1S/C17H22BrNO2/c1-13-4-5-14(15(18)12-13)6-7-16(20)19-10-3-8-17(2,21)9-11-19/h4-7,12,21H,3,8-11H2,1-2H3/b7-6+
InChIKeyFDCXLSIPOMBTPJ-VOTSOKGWSA-N
MW352.27 g/mol
LogP3.53
Rot. Bonds2

About (E)-3-(2-bromo-4-methylphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)prop-2-en-1-one

(E)-3-(2-bromo-4-methylphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)prop-2-en-1-one (PubChem CID 107406203) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is (E)-3-(2-bromo-4-methylphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-bromo-4-methylphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)prop-2-en-1-one
PubChem CID107406203
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name(E)-3-(2-bromo-4-methylphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCCC(C)(O)CC2)c(Br)c1
InChIInChI=1S/C17H22BrNO2/c1-13-4-5-14(15(18)12-13)6-7-16(20)19-10-3-8-17(2,21)9-11-19/h4-7,12,21H,3,8-11H2,1-2H3/b7-6+
InChIKeyFDCXLSIPOMBTPJ-VOTSOKGWSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.53
H-Bond Donors ≤ 51
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-(2,4-dimethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 80706744
(E)-3-(4-bromophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)prop-2-en-1-one
CID 107406527
3-(2-bromo-4-methylphenyl)-1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 77104194
3-(2-bromo-4-methylphenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941768
(4-hydroxy-4-methylazepan-1-yl)-(5-methyl-1-benzofuran-2-yl)methanone
CID 107406227
(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-(2-methylphenyl)prop-2-en-1-one
CID 113253546
(2-hydrazinyl-5-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107408587
(E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 2517833
(E)-3-(2,4-dimethylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 60703625
(E)-3-(2,4-dimethylphenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 112708519
3-(2,4-dimethylphenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126771884
(E)-3-(4-ethylphenyl)-1-(4-hydroxy-4-methylpiperidin-1-yl)prop-2-en-1-one
CID 80706428

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-4-methylphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-bromo-4-methylphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)prop-2-en-1-one (CID 107406203) is (E)-3-(2-bromo-4-methylphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-bromo-4-methylphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-bromo-4-methylphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCCC(C)(O)CC2)c(Br)c1.
What is the InChIKey of (E)-3-(2-bromo-4-methylphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)prop-2-en-1-one?
The InChIKey is FDCXLSIPOMBTPJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-13-4-5-14(15(18)12-13)6-7-16(20)19-10-3-8-17(2,21)9-11-19/h4-7,12,21H,3,8-11H2,1-2H3/b7-6+.
What are the key properties of (E)-3-(2-bromo-4-methylphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)prop-2-en-1-one?
(E)-3-(2-bromo-4-methylphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)prop-2-en-1-one has a molecular weight of 352.27 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-4-methylphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)prop-2-en-1-one is sourced from PubChem (CID 107406203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).