3-[(2-bromo-5-methoxyphenyl)methyl]-1,5-dimethylpyrrolidin-3-ol

C14H20BrNO2 — CID 81467434

IUPAC3-[(2-bromo-5-methoxyphenyl)methyl]-1,5-dimethylpyrrolidin-3-ol
SMILESCOc1ccc(Br)c(CC2(O)CC(C)N(C)C2)c1
InChIInChI=1S/C14H20BrNO2/c1-10-7-14(17,9-16(10)2)8-11-6-12(18-3)4-5-13(11)15/h4-6,10,17H,7-9H2,1-3H3
InChIKeyJJVQSQKZNBBHDZ-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.46
Rot. Bonds3

About 3-[(2-bromo-5-methoxyphenyl)methyl]-1,5-dimethylpyrrolidin-3-ol

3-[(2-bromo-5-methoxyphenyl)methyl]-1,5-dimethylpyrrolidin-3-ol (PubChem CID 81467434) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxyphenyl)methyl]-1,5-dimethylpyrrolidin-3-ol.

Molecular Properties

Compound Name3-[(2-bromo-5-methoxyphenyl)methyl]-1,5-dimethylpyrrolidin-3-ol
PubChem CID81467434
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-[(2-bromo-5-methoxyphenyl)methyl]-1,5-dimethylpyrrolidin-3-ol
SMILESCOc1ccc(Br)c(CC2(O)CC(C)N(C)C2)c1
InChIInChI=1S/C14H20BrNO2/c1-10-7-14(17,9-16(10)2)8-11-6-12(18-3)4-5-13(11)15/h4-6,10,17H,7-9H2,1-3H3
InChIKeyJJVQSQKZNBBHDZ-UHFFFAOYSA-N
XLogP2.46
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-bromo-5-methoxyphenyl)methyl]-1-methylpyrrolidin-3-ol
CID 65327604
3-amino-1-[(2-bromo-5-methoxyphenyl)methyl]cyclopentan-1-ol
CID 80561589
4-[(2-bromo-5-methoxyphenyl)methyl]-1-ethylpiperidin-4-ol
CID 65327796
4-[(2-bromo-5-methoxyphenyl)methyl]-1-propan-2-ylazepan-4-ol
CID 65328049
1-bromo-2-[(3-bromo-1-methylcyclopentyl)methyl]-4-methoxybenzene
CID 116540736
3-(2,5-dimethoxyphenyl)-1,5-dimethylpyrrolidin-3-ol
CID 81468438
3-(2-fluoro-4-methoxyphenyl)-1,5-dimethylpyrrolidin-3-ol
CID 103395075
1-[2-(2-bromo-5-methoxyphenyl)ethyl]-2-methylpiperidine
CID 171934524
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66026670
3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid
CID 114533873
N-[(2-bromo-5-methoxyphenyl)methyl]cyclopropanamine
CID 43163816
2-(2-bromo-5-methoxyphenyl)-1-(1-hydroxycyclohexyl)ethanone
CID 103449739

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methyl]-1,5-dimethylpyrrolidin-3-ol?
The IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methyl]-1,5-dimethylpyrrolidin-3-ol (CID 81467434) is 3-[(2-bromo-5-methoxyphenyl)methyl]-1,5-dimethylpyrrolidin-3-ol.
What is the SMILES notation for 3-[(2-bromo-5-methoxyphenyl)methyl]-1,5-dimethylpyrrolidin-3-ol?
The canonical SMILES for 3-[(2-bromo-5-methoxyphenyl)methyl]-1,5-dimethylpyrrolidin-3-ol is COc1ccc(Br)c(CC2(O)CC(C)N(C)C2)c1.
What is the InChIKey of 3-[(2-bromo-5-methoxyphenyl)methyl]-1,5-dimethylpyrrolidin-3-ol?
The InChIKey is JJVQSQKZNBBHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10-7-14(17,9-16(10)2)8-11-6-12(18-3)4-5-13(11)15/h4-6,10,17H,7-9H2,1-3H3.
What are the key properties of 3-[(2-bromo-5-methoxyphenyl)methyl]-1,5-dimethylpyrrolidin-3-ol?
3-[(2-bromo-5-methoxyphenyl)methyl]-1,5-dimethylpyrrolidin-3-ol has a molecular weight of 314.22 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methoxyphenyl)methyl]-1,5-dimethylpyrrolidin-3-ol is sourced from PubChem (CID 81467434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).