1-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]azepan-2-one

C16H24N2O2 — CID 60860741

IUPAC1-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]azepan-2-one
SMILESCOc1ccc(C(C)N)cc1CN1CCCCCC1=O
InChIInChI=1S/C16H24N2O2/c1-12(17)13-7-8-15(20-2)14(10-13)11-18-9-5-3-4-6-16(18)19/h7-8,10,12H,3-6,9,11,17H2,1-2H3
InChIKeyVGWUZFKQIMZINH-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.62
Rot. Bonds4

About 1-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]azepan-2-one

1-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]azepan-2-one (PubChem CID 60860741) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]azepan-2-one.

Molecular Properties

Compound Name1-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]azepan-2-one
PubChem CID60860741
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]azepan-2-one
SMILESCOc1ccc(C(C)N)cc1CN1CCCCCC1=O
InChIInChI=1S/C16H24N2O2/c1-12(17)13-7-8-15(20-2)14(10-13)11-18-9-5-3-4-6-16(18)19/h7-8,10,12H,3-6,9,11,17H2,1-2H3
InChIKeyVGWUZFKQIMZINH-UHFFFAOYSA-N
XLogP2.62
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]morpholin-3-one
CID 79467860
4-methoxy-3-[(2-oxoazepan-1-yl)methyl]benzaldehyde
CID 62024268
1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]pyrrolidin-2-one
CID 62018410
1-[2-amino-2-(3,4-dimethoxyphenyl)ethyl]piperidin-2-one
CID 43212285
1-[3-[(4-ethylpiperazin-1-yl)methyl]-4-methoxyphenyl]ethanamine
CID 60860556
1-[(5-acetyl-2-methoxyphenyl)methyl]pyrrolidin-2-one
CID 62019174
1-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79178939
1-[(2-methoxy-5-nitrophenyl)methyl]pyrrolidin-2-one;hydrochloride
CID 56773501
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(2-oxoazocan-1-yl)acetamide
CID 136577101
(2R)-2-amino-2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]ethanol
CID 66515878
1-[4-methoxy-3-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]ethanamine
CID 102965482
1-[[5-(1-aminoethyl)-2-ethoxyphenyl]methyl]-3-methylimidazolidin-2-one
CID 62490292

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]azepan-2-one?
The IUPAC name of 1-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]azepan-2-one (CID 60860741) is 1-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]azepan-2-one.
What is the SMILES notation for 1-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]azepan-2-one?
The canonical SMILES for 1-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]azepan-2-one is COc1ccc(C(C)N)cc1CN1CCCCCC1=O.
What is the InChIKey of 1-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]azepan-2-one?
The InChIKey is VGWUZFKQIMZINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12(17)13-7-8-15(20-2)14(10-13)11-18-9-5-3-4-6-16(18)19/h7-8,10,12H,3-6,9,11,17H2,1-2H3.
What are the key properties of 1-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]azepan-2-one?
1-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]azepan-2-one has a molecular weight of 276.38 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]azepan-2-one is sourced from PubChem (CID 60860741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).