2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methylphenyl)ethanone

C16H24N2O2 — CID 106312752

IUPAC2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(C(N)C(=O)N2CCCCCC2CO)cc1
InChIInChI=1S/C16H24N2O2/c1-12-6-8-13(9-7-12)15(17)16(20)18-10-4-2-3-5-14(18)11-19/h6-9,14-15,19H,2-5,10-11,17H2,1H3
InChIKeyZTSAZQYIAHFKBC-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.76
Rot. Bonds3

About 2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methylphenyl)ethanone

2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 106312752) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methylphenyl)ethanone
PubChem CID106312752
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(C(N)C(=O)N2CCCCCC2CO)cc1
InChIInChI=1S/C16H24N2O2/c1-12-6-8-13(9-7-12)15(17)16(20)18-10-4-2-3-5-14(18)11-19/h6-9,14-15,19H,2-5,10-11,17H2,1H3
InChIKeyZTSAZQYIAHFKBC-UHFFFAOYSA-N
XLogP1.76
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 106312033
(2R)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 61409346
(2R)-1-[2-amino-2-(4-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 106312491
1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 116636000
(2R)-2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-3-methylbutan-1-one
CID 104891495
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-(4-methylphenyl)ethanone
CID 106312449
2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone
CID 106151029
1-[2-amino-2-(4-methylphenyl)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 106312835
[2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 116636276
1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 116636124
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-(4-methylphenyl)ethanone;hydrochloride
CID 120667541
(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635982

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methylphenyl)ethanone (CID 106312752) is 2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(C(N)C(=O)N2CCCCCC2CO)cc1.
What is the InChIKey of 2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is ZTSAZQYIAHFKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12-6-8-13(9-7-12)15(17)16(20)18-10-4-2-3-5-14(18)11-19/h6-9,14-15,19H,2-5,10-11,17H2,1H3.
What are the key properties of 2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methylphenyl)ethanone?
2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 276.38 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 106312752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).