(3R)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol

C14H21BrNO3+ — CID 7442851

IUPAC(3R)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol
SMILESCOc1cc(Br)c(C[NH+]2CCC[C@@H](O)C2)cc1OC
InChIInChI=1S/C14H20BrNO3/c1-18-13-6-10(12(15)7-14(13)19-2)8-16-5-3-4-11(17)9-16/h6-7,11,17H,3-5,8-9H2,1-2H3/p+1/t11-/m1/s1
InChIKeyQZXNGGWIMMZYMH-LLVKDONJSA-O
MW331.23 g/mol
LogP1.01
Rot. Bonds4

About (3R)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol

(3R)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol (PubChem CID 7442851) has the molecular formula C14H21BrNO3+ and a molecular weight of 331.23 g/mol. Its IUPAC name is (3R)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol.

Molecular Properties

Compound Name(3R)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol
PubChem CID7442851
Molecular FormulaC14H21BrNO3+
Molecular Weight331.23 g/mol
Exact Mass330.07
IUPAC Name(3R)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol
SMILESCOc1cc(Br)c(C[NH+]2CCC[C@@H](O)C2)cc1OC
InChIInChI=1S/C14H20BrNO3/c1-18-13-6-10(12(15)7-14(13)19-2)8-16-5-3-4-11(17)9-16/h6-7,11,17H,3-5,8-9H2,1-2H3/p+1/t11-/m1/s1
InChIKeyQZXNGGWIMMZYMH-LLVKDONJSA-O
XLogP1.01
TPSA43.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(2,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol
CID 2173552
1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-ol
CID 6939511
(3R)-1-[(4-methoxyphenyl)methyl]piperidin-1-ium-3-ol
CID 7439248
(3S)-1-[(2,5-difluorophenyl)methyl]piperidin-1-ium-3-ol
CID 6938397
(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-3-methylpiperidin-1-ium
CID 6943194
piperidin-1-yl-[(3S)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 1389078
(2-bromo-5-cyclobutyloxy-4-methoxyphenyl)methanamine
CID 117460840
(3S)-1-(naphthalen-1-ylmethyl)piperidin-1-ium-3-ol
CID 6939510
[(3R)-1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]methanol
CID 2223740
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 119316734
1-(2-bromo-4,5-dimethoxyphenyl)-N,N-dimethylmethanamine
CID 13212596
3-(2-bromo-5-cyclobutyloxy-4-methoxyphenyl)propan-1-amine
CID 117499889

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol?
The IUPAC name of (3R)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol (CID 7442851) is (3R)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol.
What is the SMILES notation for (3R)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol?
The canonical SMILES for (3R)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol is COc1cc(Br)c(C[NH+]2CCC[C@@H](O)C2)cc1OC.
What is the InChIKey of (3R)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol?
The InChIKey is QZXNGGWIMMZYMH-LLVKDONJSA-O. The full InChI is InChI=1S/C14H20BrNO3/c1-18-13-6-10(12(15)7-14(13)19-2)8-16-5-3-4-11(17)9-16/h6-7,11,17H,3-5,8-9H2,1-2H3/p+1/t11-/m1/s1.
What are the key properties of (3R)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol?
(3R)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol has a molecular weight of 331.23 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol is sourced from PubChem (CID 7442851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).