3-(3-bromo-2-methoxy-5-propan-2-ylphenyl)pyrrolidine

C14H20BrNO — CID 117480582

IUPAC3-(3-bromo-2-methoxy-5-propan-2-ylphenyl)pyrrolidine
SMILESCOc1c(Br)cc(C(C)C)cc1C1CCNC1
InChIInChI=1S/C14H20BrNO/c1-9(2)11-6-12(10-4-5-16-8-10)14(17-3)13(15)7-11/h6-7,9-10,16H,4-5,8H2,1-3H3
InChIKeyIOWLGCQYCNQBBO-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.66
Rot. Bonds3

About 3-(3-bromo-2-methoxy-5-propan-2-ylphenyl)pyrrolidine

3-(3-bromo-2-methoxy-5-propan-2-ylphenyl)pyrrolidine (PubChem CID 117480582) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 3-(3-bromo-2-methoxy-5-propan-2-ylphenyl)pyrrolidine.

Molecular Properties

Compound Name3-(3-bromo-2-methoxy-5-propan-2-ylphenyl)pyrrolidine
PubChem CID117480582
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name3-(3-bromo-2-methoxy-5-propan-2-ylphenyl)pyrrolidine
SMILESCOc1c(Br)cc(C(C)C)cc1C1CCNC1
InChIInChI=1S/C14H20BrNO/c1-9(2)11-6-12(10-4-5-16-8-10)14(17-3)13(15)7-11/h6-7,9-10,16H,4-5,8H2,1-3H3
InChIKeyIOWLGCQYCNQBBO-UHFFFAOYSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromo-2-methoxy-5-propan-2-ylphenyl)piperidine
CID 117497482
4-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)piperidine
CID 117382003
3-(5-bromo-2-methoxy-3-propan-2-ylphenyl)piperidine
CID 117497485
3-(4-bromo-2-methoxy-3,5-dimethylphenyl)pyrrolidine
CID 117457157
4-(2-bromo-3-methoxy-5-propan-2-ylphenyl)piperidine
CID 117497527
3-(5-bromo-3-chloro-2-methoxyphenyl)pyrrolidine
CID 117469664
3-(5-chloro-3-fluoro-2-methoxyphenyl)pyrrolidine
CID 117331486
3-(4-bromo-2,5-dimethoxyphenyl)pyrrolidine
CID 82134857
3-(2-fluoro-5-propan-2-ylphenyl)pyrrolidine
CID 117296630
3-(2-bromo-5-methoxyphenyl)pyrrolidine
CID 83730911
3-(4-bromo-2-methoxy-3,5-dimethylphenyl)piperidine
CID 117480620
3-(2,4-dimethoxy-3-propan-2-ylphenyl)pyrrolidine
CID 117377277

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-methoxy-5-propan-2-ylphenyl)pyrrolidine?
The IUPAC name of 3-(3-bromo-2-methoxy-5-propan-2-ylphenyl)pyrrolidine (CID 117480582) is 3-(3-bromo-2-methoxy-5-propan-2-ylphenyl)pyrrolidine.
What is the SMILES notation for 3-(3-bromo-2-methoxy-5-propan-2-ylphenyl)pyrrolidine?
The canonical SMILES for 3-(3-bromo-2-methoxy-5-propan-2-ylphenyl)pyrrolidine is COc1c(Br)cc(C(C)C)cc1C1CCNC1.
What is the InChIKey of 3-(3-bromo-2-methoxy-5-propan-2-ylphenyl)pyrrolidine?
The InChIKey is IOWLGCQYCNQBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-9(2)11-6-12(10-4-5-16-8-10)14(17-3)13(15)7-11/h6-7,9-10,16H,4-5,8H2,1-3H3.
What are the key properties of 3-(3-bromo-2-methoxy-5-propan-2-ylphenyl)pyrrolidine?
3-(3-bromo-2-methoxy-5-propan-2-ylphenyl)pyrrolidine has a molecular weight of 298.22 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-methoxy-5-propan-2-ylphenyl)pyrrolidine is sourced from PubChem (CID 117480582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).