3-[1-[4-bromo-2-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol

C14H20BrNO2 — CID 114061400

IUPAC3-[1-[4-bromo-2-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
SMILESOCCCC1CCCN1c1ccc(Br)cc1CO
InChIInChI=1S/C14H20BrNO2/c15-12-5-6-14(11(9-12)10-18)16-7-1-3-13(16)4-2-8-17/h5-6,9,13,17-18H,1-4,7-8,10H2
InChIKeyPIABIZYUBASBCZ-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.68
Rot. Bonds5

About 3-[1-[4-bromo-2-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol

3-[1-[4-bromo-2-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol (PubChem CID 114061400) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-[1-[4-bromo-2-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[1-[4-bromo-2-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
PubChem CID114061400
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-[1-[4-bromo-2-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
SMILESOCCCC1CCCN1c1ccc(Br)cc1CO
InChIInChI=1S/C14H20BrNO2/c15-12-5-6-14(11(9-12)10-18)16-7-1-3-13(16)4-2-8-17/h5-6,9,13,17-18H,1-4,7-8,10H2
InChIKeyPIABIZYUBASBCZ-UHFFFAOYSA-N
XLogP2.68
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[2-chloro-4-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 81152031
3-[1-(2-bromo-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 62468134
1-[4-bromo-2-(hydroxymethyl)phenyl]piperidine-2-carboxamide
CID 114061383
3-[1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]propan-1-ol
CID 63873222
5-bromo-2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 114890498
3-[1-[4-chloro-2-(propylaminomethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 114850672
2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-5-methylbenzoic acid
CID 55082983
3-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrolidin-2-yl]propan-1-ol
CID 62468345
[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-bromophenyl]methanol
CID 43628365
[1-[4-bromo-2-(hydroxymethyl)phenyl]piperidin-3-yl]methanol
CID 114061366
3-[1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrrolidin-2-yl]propan-1-ol
CID 55076409
3-[1-[3-(hydroxymethyl)quinolin-2-yl]pyrrolidin-2-yl]propan-1-ol
CID 62469009

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-bromo-2-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol?
The IUPAC name of 3-[1-[4-bromo-2-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol (CID 114061400) is 3-[1-[4-bromo-2-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[1-[4-bromo-2-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[1-[4-bromo-2-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol is OCCCC1CCCN1c1ccc(Br)cc1CO.
What is the InChIKey of 3-[1-[4-bromo-2-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol?
The InChIKey is PIABIZYUBASBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c15-12-5-6-14(11(9-12)10-18)16-7-1-3-13(16)4-2-8-17/h5-6,9,13,17-18H,1-4,7-8,10H2.
What are the key properties of 3-[1-[4-bromo-2-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol?
3-[1-[4-bromo-2-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol has a molecular weight of 314.22 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-bromo-2-(hydroxymethyl)phenyl]pyrrolidin-2-yl]propan-1-ol is sourced from PubChem (CID 114061400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).