1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 3-bromobenzoate;hydrochloride

C17H25BrClNO2 — CID 24761391

IUPAC1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 3-bromobenzoate;hydrochloride
SMILESCC(CN1C(C)CCCC1C)OC(=O)c1cccc(Br)c1.Cl
InChIInChI=1S/C17H24BrNO2.ClH/c1-12-6-4-7-13(2)19(12)11-14(3)21-17(20)15-8-5-9-16(18)10-15;/h5,8-10,12-14H,4,6-7,11H2,1-3H3;1H
InChIKeyOOVYKHAKCAKGSU-UHFFFAOYSA-N
MW390.75 g/mol
LogP4.68
Rot. Bonds4

About 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 3-bromobenzoate;hydrochloride

1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 3-bromobenzoate;hydrochloride (PubChem CID 24761391) has the molecular formula C17H25BrClNO2 and a molecular weight of 390.75 g/mol. Its IUPAC name is 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 3-bromobenzoate;hydrochloride.

Molecular Properties

Compound Name1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 3-bromobenzoate;hydrochloride
PubChem CID24761391
Molecular FormulaC17H25BrClNO2
Molecular Weight390.75 g/mol
Exact Mass389.08
IUPAC Name1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 3-bromobenzoate;hydrochloride
SMILESCC(CN1C(C)CCCC1C)OC(=O)c1cccc(Br)c1.Cl
InChIInChI=1S/C17H24BrNO2.ClH/c1-12-6-4-7-13(2)19(12)11-14(3)21-17(20)15-8-5-9-16(18)10-15;/h5,8-10,12-14H,4,6-7,11H2,1-3H3;1H
InChIKeyOOVYKHAKCAKGSU-UHFFFAOYSA-N
XLogP4.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.75
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 4-methylbenzoate
CID 11870139
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 3,4,5-trimethoxybenzoate
CID 6549568
1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-chlorobenzoate
CID 4139253
1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-methoxybenzoate
CID 3954473
1-(2-methyl-1-azaspiro[4.5]decan-1-yl)propan-2-yl benzoate
CID 134098309
1-(3-methylpiperidin-1-yl)propan-2-yl benzoate;hydrochloride
CID 138401154
1-piperidin-1-ylpropan-2-yl 3-chlorobenzoate
CID 5094446
[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-yl] 3-methylbenzoate
CID 11870132
(3-bromophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40543984
1-(3-bromophenyl)-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanone
CID 83219776
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 3-iodobenzoate
CID 7704931
pentadecan-5-yl 3-bromobenzoate
CID 603295

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 3-bromobenzoate;hydrochloride?
The IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 3-bromobenzoate;hydrochloride (CID 24761391) is 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 3-bromobenzoate;hydrochloride.
What is the SMILES notation for 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 3-bromobenzoate;hydrochloride?
The canonical SMILES for 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 3-bromobenzoate;hydrochloride is CC(CN1C(C)CCCC1C)OC(=O)c1cccc(Br)c1.Cl.
What is the InChIKey of 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 3-bromobenzoate;hydrochloride?
The InChIKey is OOVYKHAKCAKGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2.ClH/c1-12-6-4-7-13(2)19(12)11-14(3)21-17(20)15-8-5-9-16(18)10-15;/h5,8-10,12-14H,4,6-7,11H2,1-3H3;1H.
What are the key properties of 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 3-bromobenzoate;hydrochloride?
1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 3-bromobenzoate;hydrochloride has a molecular weight of 390.75 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 3-bromobenzoate;hydrochloride is sourced from PubChem (CID 24761391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).