(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one

C16H21NO2 — CID 116635920

IUPAC(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCCCCC1CO
InChIInChI=1S/C16H21NO2/c18-13-15-9-5-2-6-12-17(15)16(19)11-10-14-7-3-1-4-8-14/h1,3-4,7-8,10-11,15,18H,2,5-6,9,12-13H2/b11-10+
InChIKeyDHLVJVDOCBQQGH-ZHACJKMWSA-N
MW259.35 g/mol
LogP2.46
Rot. Bonds3

About (E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 116635920) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
PubChem CID116635920
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCCCCC1CO
InChIInChI=1S/C16H21NO2/c18-13-15-9-5-2-6-12-17(15)16(19)11-10-14-7-3-1-4-8-14/h1,3-4,7-8,10-11,15,18H,2,5-6,9,12-13H2/b11-10+
InChIKeyDHLVJVDOCBQQGH-ZHACJKMWSA-N
XLogP2.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.46
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

3-(4-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79030316
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 79029144
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 61411290
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 79029012
3-(3,5-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79028917
3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79029011
(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 95270198
(E)-3-(4-fluorophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 60741700
(E)-N-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexyl]-3-phenylprop-2-enamide
CID 169416396
(E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 110184789
(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 43421204
(E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 13430534

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one (CID 116635920) is (E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCCCCC1CO.
What is the InChIKey of (E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is DHLVJVDOCBQQGH-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H21NO2/c18-13-15-9-5-2-6-12-17(15)16(19)11-10-14-7-3-1-4-8-14/h1,3-4,7-8,10-11,15,18H,2,5-6,9,12-13H2/b11-10+.
What are the key properties of (E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 259.35 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 116635920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).