2-[2-(2-aminoethyl)-6-bromophenoxy]-1-(azepan-1-yl)ethanone

C16H23BrN2O2 — CID 61391992

IUPAC2-[2-(2-aminoethyl)-6-bromophenoxy]-1-(azepan-1-yl)ethanone
SMILESNCCc1cccc(Br)c1OCC(=O)N1CCCCCC1
InChIInChI=1S/C16H23BrN2O2/c17-14-7-5-6-13(8-9-18)16(14)21-12-15(20)19-10-3-1-2-4-11-19/h5-7H,1-4,8-12,18H2
InChIKeyVAOXBZICDKWAAM-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.73
Rot. Bonds5

About 2-[2-(2-aminoethyl)-6-bromophenoxy]-1-(azepan-1-yl)ethanone

2-[2-(2-aminoethyl)-6-bromophenoxy]-1-(azepan-1-yl)ethanone (PubChem CID 61391992) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 2-[2-(2-aminoethyl)-6-bromophenoxy]-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-(2-aminoethyl)-6-bromophenoxy]-1-(azepan-1-yl)ethanone
PubChem CID61391992
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name2-[2-(2-aminoethyl)-6-bromophenoxy]-1-(azepan-1-yl)ethanone
SMILESNCCc1cccc(Br)c1OCC(=O)N1CCCCCC1
InChIInChI=1S/C16H23BrN2O2/c17-14-7-5-6-13(8-9-18)16(14)21-12-15(20)19-10-3-1-2-4-11-19/h5-7H,1-4,8-12,18H2
InChIKeyVAOXBZICDKWAAM-UHFFFAOYSA-N
XLogP2.73
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-aminoethyl)-6-bromophenoxy]-1-pyrrolidin-1-ylethanone
CID 61391986
2-[2-(2-aminoethyl)phenoxy]-1-piperidin-1-ylethanone
CID 54931191
2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 61390455
3-[3-bromo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 76899358
2-[2-(2-aminoethyl)-6-methoxyphenoxy]-1-morpholin-4-ylethanone
CID 60905328
2-(2,6-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 78765489
2-[3-bromo-2-(2,3-dichloroprop-2-enoxy)phenyl]ethanamine
CID 79172889
2-(2,6-dibromophenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 60594267
2-[2-(2-aminoethyl)-6-bromophenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 61489103
3-amino-2-[2-(azepan-1-yl)-2-oxoethoxy]benzoic acid
CID 107077561
methyl 3-[2-(2-aminoethyl)-6-bromophenoxy]-2,2-dimethylpropanoate
CID 79619837
2-[2-(ethylaminomethyl)-6-fluorophenoxy]-1-piperidin-1-ylethanone
CID 115953353

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethyl)-6-bromophenoxy]-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-[2-(2-aminoethyl)-6-bromophenoxy]-1-(azepan-1-yl)ethanone (CID 61391992) is 2-[2-(2-aminoethyl)-6-bromophenoxy]-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-[2-(2-aminoethyl)-6-bromophenoxy]-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-[2-(2-aminoethyl)-6-bromophenoxy]-1-(azepan-1-yl)ethanone is NCCc1cccc(Br)c1OCC(=O)N1CCCCCC1.
What is the InChIKey of 2-[2-(2-aminoethyl)-6-bromophenoxy]-1-(azepan-1-yl)ethanone?
The InChIKey is VAOXBZICDKWAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c17-14-7-5-6-13(8-9-18)16(14)21-12-15(20)19-10-3-1-2-4-11-19/h5-7H,1-4,8-12,18H2.
What are the key properties of 2-[2-(2-aminoethyl)-6-bromophenoxy]-1-(azepan-1-yl)ethanone?
2-[2-(2-aminoethyl)-6-bromophenoxy]-1-(azepan-1-yl)ethanone has a molecular weight of 355.28 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethyl)-6-bromophenoxy]-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 61391992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).