1-[4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone

C15H23N3O2 — CID 62266489

IUPAC1-[4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CC(O)c2ccccc2N)CC1
InChIInChI=1S/C15H23N3O2/c1-12(19)18-8-4-7-17(9-10-18)11-15(20)13-5-2-3-6-14(13)16/h2-3,5-6,15,20H,4,7-11,16H2,1H3
InChIKeyHACDRGZLYMFJMX-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.86
Rot. Bonds3

About 1-[4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone

1-[4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 62266489) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-[4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone
PubChem CID62266489
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name1-[4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CC(O)c2ccccc2N)CC1
InChIInChI=1S/C15H23N3O2/c1-12(19)18-8-4-7-17(9-10-18)11-15(20)13-5-2-3-6-14(13)16/h2-3,5-6,15,20H,4,7-11,16H2,1H3
InChIKeyHACDRGZLYMFJMX-UHFFFAOYSA-N
XLogP0.86
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(2-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
CID 56686977
1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone
CID 95285863
1-[2-(2-aminophenyl)-2-hydroxyethyl]piperidin-4-ol
CID 62265241
1-(2-aminophenyl)-2-[4-(dimethylamino)piperidin-1-yl]ethanol
CID 62265781
1-(2-aminophenyl)-2-(4-ethoxypiperidin-1-yl)ethanol
CID 62264585
4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-2-one
CID 65360931
1-(2-aminophenyl)-2-(2-methyl-1,4-oxazepan-4-yl)ethanol
CID 62986854
1-[4-(2-hydroxy-2-pyridin-2-ylethyl)piperazin-1-yl]ethanone
CID 82216623
1-(2-aminophenyl)-2-(2,2-dimethylmorpholin-4-yl)ethanol
CID 62265085
1-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]ethanone
CID 17471466
1-[2-(2-aminophenyl)-2-hydroxyethyl]-4-methylpiperidin-3-ol
CID 102956090
ethyl 4-[2-(2-fluorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 110887601

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone (CID 62266489) is 1-[4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(CC(O)c2ccccc2N)CC1.
What is the InChIKey of 1-[4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is HACDRGZLYMFJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-12(19)18-8-4-7-17(9-10-18)11-15(20)13-5-2-3-6-14(13)16/h2-3,5-6,15,20H,4,7-11,16H2,1H3.
What are the key properties of 1-[4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 277.37 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 62266489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).