1-[4-(1-aminoethyl)piperidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone

C19H23BrN2O2 — CID 119519137

IUPAC1-[4-(1-aminoethyl)piperidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone
SMILESCC(N)C1CCN(C(=O)COc2ccc3cc(Br)ccc3c2)CC1
InChIInChI=1S/C19H23BrN2O2/c1-13(21)14-6-8-22(9-7-14)19(23)12-24-18-5-3-15-10-17(20)4-2-16(15)11-18/h2-5,10-11,13-14H,6-9,12,21H2,1H3
InChIKeyHWDFAHSJXNEUQL-UHFFFAOYSA-N
MW391.31 g/mol
LogP3.57
Rot. Bonds4

About 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone

1-[4-(1-aminoethyl)piperidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone (PubChem CID 119519137) has the molecular formula C19H23BrN2O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)piperidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone
PubChem CID119519137
Molecular FormulaC19H23BrN2O2
Molecular Weight391.31 g/mol
Exact Mass390.09
IUPAC Name1-[4-(1-aminoethyl)piperidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone
SMILESCC(N)C1CCN(C(=O)COc2ccc3cc(Br)ccc3c2)CC1
InChIInChI=1S/C19H23BrN2O2/c1-13(21)14-6-8-22(9-7-14)19(23)12-24-18-5-3-15-10-17(20)4-2-16(15)11-18/h2-5,10-11,13-14H,6-9,12,21H2,1H3
InChIKeyHWDFAHSJXNEUQL-UHFFFAOYSA-N
XLogP3.57
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 51142094
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 119411617
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 119517242
1-[4-(1-aminoethyl)piperidin-1-yl]-2-phenoxyethanone;hydrochloride
CID 119517204
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 119518644
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 112630530
2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 119519112
(2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119324380
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-methoxyphenoxy)propan-1-one;hydrochloride
CID 119517254
1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256117
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
CID 119519933
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-chlorophenoxy)ethanone;hydrochloride
CID 119518980

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone?
The IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone (CID 119519137) is 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone.
What is the SMILES notation for 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone?
The canonical SMILES for 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone is CC(N)C1CCN(C(=O)COc2ccc3cc(Br)ccc3c2)CC1.
What is the InChIKey of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone?
The InChIKey is HWDFAHSJXNEUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O2/c1-13(21)14-6-8-22(9-7-14)19(23)12-24-18-5-3-15-10-17(20)4-2-16(15)11-18/h2-5,10-11,13-14H,6-9,12,21H2,1H3.
What are the key properties of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone?
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone has a molecular weight of 391.31 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)piperidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone is sourced from PubChem (CID 119519137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).