1-[benzyl(methyl)amino]propan-2-yl 2-bromobenzoate;hydrochloride

C18H21BrClNO2 — CID 17065283

IUPAC1-[benzyl(methyl)amino]propan-2-yl 2-bromobenzoate;hydrochloride
SMILESCC(CN(C)Cc1ccccc1)OC(=O)c1ccccc1Br.Cl
InChIInChI=1S/C18H20BrNO2.ClH/c1-14(12-20(2)13-15-8-4-3-5-9-15)22-18(21)16-10-6-7-11-17(16)19;/h3-11,14H,12-13H2,1-2H3;1H
InChIKeyIRUVBBHTWRDXJO-UHFFFAOYSA-N
MW398.73 g/mol
LogP4.55
Rot. Bonds6

About 1-[benzyl(methyl)amino]propan-2-yl 2-bromobenzoate;hydrochloride

1-[benzyl(methyl)amino]propan-2-yl 2-bromobenzoate;hydrochloride (PubChem CID 17065283) has the molecular formula C18H21BrClNO2 and a molecular weight of 398.73 g/mol. Its IUPAC name is 1-[benzyl(methyl)amino]propan-2-yl 2-bromobenzoate;hydrochloride.

Molecular Properties

Compound Name1-[benzyl(methyl)amino]propan-2-yl 2-bromobenzoate;hydrochloride
PubChem CID17065283
Molecular FormulaC18H21BrClNO2
Molecular Weight398.73 g/mol
Exact Mass397.04
IUPAC Name1-[benzyl(methyl)amino]propan-2-yl 2-bromobenzoate;hydrochloride
SMILESCC(CN(C)Cc1ccccc1)OC(=O)c1ccccc1Br.Cl
InChIInChI=1S/C18H20BrNO2.ClH/c1-14(12-20(2)13-15-8-4-3-5-9-15)22-18(21)16-10-6-7-11-17(16)19;/h3-11,14H,12-13H2,1-2H3;1H
InChIKeyIRUVBBHTWRDXJO-UHFFFAOYSA-N
XLogP4.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.73
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2-iodobenzoate
CID 989930
[(2R)-1-[benzyl(methyl)amino]propan-2-yl] 2,4-dichlorobenzoate
CID 989933
[(2R)-1-[benzyl(methyl)amino]propan-2-yl] thiophene-2-carboxylate
CID 1089166
1-piperidin-1-ylpropan-2-yl 2-bromobenzoate
CID 2912544
1-phenylpropan-2-yl 2-hydroxybenzoate
CID 139897029
(2S)-3-[benzyl(methyl)amino]-2-methyl-1-phenylpropan-1-one
CID 94514227
1-(2-bromophenyl)-2-[methyl(2-phenylethyl)amino]ethanone
CID 65488762
[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] acetate
CID 14059972
2-bromo-N-methyl-N-(2-phenylethyl)benzamide
CID 60739770
[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-yl] 2-bromobenzoate
CID 7066422
N-benzyl-2-bromo-N-(2,2-dimethylpropanoyl)benzamide
CID 86218375
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 9412570

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(methyl)amino]propan-2-yl 2-bromobenzoate;hydrochloride?
The IUPAC name of 1-[benzyl(methyl)amino]propan-2-yl 2-bromobenzoate;hydrochloride (CID 17065283) is 1-[benzyl(methyl)amino]propan-2-yl 2-bromobenzoate;hydrochloride.
What is the SMILES notation for 1-[benzyl(methyl)amino]propan-2-yl 2-bromobenzoate;hydrochloride?
The canonical SMILES for 1-[benzyl(methyl)amino]propan-2-yl 2-bromobenzoate;hydrochloride is CC(CN(C)Cc1ccccc1)OC(=O)c1ccccc1Br.Cl.
What is the InChIKey of 1-[benzyl(methyl)amino]propan-2-yl 2-bromobenzoate;hydrochloride?
The InChIKey is IRUVBBHTWRDXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2.ClH/c1-14(12-20(2)13-15-8-4-3-5-9-15)22-18(21)16-10-6-7-11-17(16)19;/h3-11,14H,12-13H2,1-2H3;1H.
What are the key properties of 1-[benzyl(methyl)amino]propan-2-yl 2-bromobenzoate;hydrochloride?
1-[benzyl(methyl)amino]propan-2-yl 2-bromobenzoate;hydrochloride has a molecular weight of 398.73 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(methyl)amino]propan-2-yl 2-bromobenzoate;hydrochloride is sourced from PubChem (CID 17065283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).