1-[2-[4-(aminomethyl)phenoxy]ethyl]azepane-2,7-dione

C15H20N2O3 — CID 43447525

IUPAC1-[2-[4-(aminomethyl)phenoxy]ethyl]azepane-2,7-dione
SMILESNCc1ccc(OCCN2C(=O)CCCCC2=O)cc1
InChIInChI=1S/C15H20N2O3/c16-11-12-5-7-13(8-6-12)20-10-9-17-14(18)3-1-2-4-15(17)19/h5-8H,1-4,9-11,16H2
InChIKeyQNHRKMRIQLRGCQ-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.45
Rot. Bonds5

About 1-[2-[4-(aminomethyl)phenoxy]ethyl]azepane-2,7-dione

1-[2-[4-(aminomethyl)phenoxy]ethyl]azepane-2,7-dione (PubChem CID 43447525) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[2-[4-(aminomethyl)phenoxy]ethyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[2-[4-(aminomethyl)phenoxy]ethyl]azepane-2,7-dione
PubChem CID43447525
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-[2-[4-(aminomethyl)phenoxy]ethyl]azepane-2,7-dione
SMILESNCc1ccc(OCCN2C(=O)CCCCC2=O)cc1
InChIInChI=1S/C15H20N2O3/c16-11-12-5-7-13(8-6-12)20-10-9-17-14(18)3-1-2-4-15(17)19/h5-8H,1-4,9-11,16H2
InChIKeyQNHRKMRIQLRGCQ-UHFFFAOYSA-N
XLogP1.45
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(aminomethyl)phenoxy]ethyl]morpholine-3,5-dione
CID 61312500
2-[4-[2-(2,6-dioxopiperidin-1-yl)ethoxy]phenyl]ethanethioamide
CID 43447714
3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide
CID 43447696
[4-[2-[2-[2-[4-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methanamine
CID 46222769
1-[3-(4-bromophenoxy)propyl]pyrrolidine-2,5-dione
CID 94720437
3-[2-(4-fluorophenoxy)ethyl]-1,3-diazinane-2,4-dione
CID 72849188
4-[2-(4-bromophenoxy)ethyl]morpholine-3,5-dione
CID 54970412
1-[2-(4-bromophenoxy)ethyl]piperazine-2,6-dione
CID 66062841
[4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]phenyl]methanamine
CID 43585070
[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]methanamine
CID 61102124
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]methanamine
CID 115559167
1-(2-phenoxyethyl)piperazine-2,6-dione
CID 66062056

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(aminomethyl)phenoxy]ethyl]azepane-2,7-dione?
The IUPAC name of 1-[2-[4-(aminomethyl)phenoxy]ethyl]azepane-2,7-dione (CID 43447525) is 1-[2-[4-(aminomethyl)phenoxy]ethyl]azepane-2,7-dione.
What is the SMILES notation for 1-[2-[4-(aminomethyl)phenoxy]ethyl]azepane-2,7-dione?
The canonical SMILES for 1-[2-[4-(aminomethyl)phenoxy]ethyl]azepane-2,7-dione is NCc1ccc(OCCN2C(=O)CCCCC2=O)cc1.
What is the InChIKey of 1-[2-[4-(aminomethyl)phenoxy]ethyl]azepane-2,7-dione?
The InChIKey is QNHRKMRIQLRGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c16-11-12-5-7-13(8-6-12)20-10-9-17-14(18)3-1-2-4-15(17)19/h5-8H,1-4,9-11,16H2.
What are the key properties of 1-[2-[4-(aminomethyl)phenoxy]ethyl]azepane-2,7-dione?
1-[2-[4-(aminomethyl)phenoxy]ethyl]azepane-2,7-dione has a molecular weight of 276.34 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(aminomethyl)phenoxy]ethyl]azepane-2,7-dione is sourced from PubChem (CID 43447525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).