1-bromo-3-[3-(diethylamino)pyrrolidin-1-yl]propan-2-ol

C11H23BrN2O — CID 112561640

IUPAC1-bromo-3-[3-(diethylamino)pyrrolidin-1-yl]propan-2-ol
SMILESCCN(CC)C1CCN(CC(O)CBr)C1
InChIInChI=1S/C11H23BrN2O/c1-3-14(4-2)10-5-6-13(8-10)9-11(15)7-12/h10-11,15H,3-9H2,1-2H3
InChIKeyHYWCGBVOWFAGAR-UHFFFAOYSA-N
MW279.22 g/mol
LogP1.16
Rot. Bonds6

About 1-bromo-3-[3-(diethylamino)pyrrolidin-1-yl]propan-2-ol

1-bromo-3-[3-(diethylamino)pyrrolidin-1-yl]propan-2-ol (PubChem CID 112561640) has the molecular formula C11H23BrN2O and a molecular weight of 279.22 g/mol. Its IUPAC name is 1-bromo-3-[3-(diethylamino)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-bromo-3-[3-(diethylamino)pyrrolidin-1-yl]propan-2-ol
PubChem CID112561640
Molecular FormulaC11H23BrN2O
Molecular Weight279.22 g/mol
Exact Mass278.10
IUPAC Name1-bromo-3-[3-(diethylamino)pyrrolidin-1-yl]propan-2-ol
SMILESCCN(CC)C1CCN(CC(O)CBr)C1
InChIInChI=1S/C11H23BrN2O/c1-3-14(4-2)10-5-6-13(8-10)9-11(15)7-12/h10-11,15H,3-9H2,1-2H3
InChIKeyHYWCGBVOWFAGAR-UHFFFAOYSA-N
XLogP1.16
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[3-(Dimethylamino)pyrrolidin-1-yl]-3-fluoropropan-2-ol
CID 165600461
1-Fluoro-3-[methyl(1-methylpyrrolidin-3-yl)amino]propan-2-ol
CID 165601114
(3-Bromo-2-hydroxypropyl)-dimethyl-[2-(trimethylazaniumyl)ethyl]azanium
CID 57091279
1-[3-(Dimethylamino)pyrrolidin-1-yl]propan-2-ol
CID 57482587
2-(3-Dimethylamino-pyrrolidin-1-yl)-ethanol
CID 63165122
2-(Methyl(1-methylpyrrolidin-3-yl)amino)ethanol
CID 66565621
2-[Methyl-((R)-1-methyl-pyrrolidin-3-yl)-amino]-ethanol
CID 66565622
2-[Methyl-(1-propan-2-ylpyrrolidin-3-yl)amino]ethanol
CID 84050950
(3S,4S)-4-(dimethylamino)-1-ethylpyrrolidin-3-ol
CID 89708591
2-[[(3R)-1-ethylpyrrolidin-3-yl]-methylamino]ethanol
CID 124190095
4-(Dimethylamino)-1-propan-2-ylpyrrolidin-3-ol
CID 130191633
4-(Dimethylamino)-1-ethylpyrrolidin-3-ol
CID 130224951

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[3-(diethylamino)pyrrolidin-1-yl]propan-2-ol?
The IUPAC name of 1-bromo-3-[3-(diethylamino)pyrrolidin-1-yl]propan-2-ol (CID 112561640) is 1-bromo-3-[3-(diethylamino)pyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-bromo-3-[3-(diethylamino)pyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for 1-bromo-3-[3-(diethylamino)pyrrolidin-1-yl]propan-2-ol is CCN(CC)C1CCN(CC(O)CBr)C1.
What is the InChIKey of 1-bromo-3-[3-(diethylamino)pyrrolidin-1-yl]propan-2-ol?
The InChIKey is HYWCGBVOWFAGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23BrN2O/c1-3-14(4-2)10-5-6-13(8-10)9-11(15)7-12/h10-11,15H,3-9H2,1-2H3.
What are the key properties of 1-bromo-3-[3-(diethylamino)pyrrolidin-1-yl]propan-2-ol?
1-bromo-3-[3-(diethylamino)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 279.22 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[3-(diethylamino)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 112561640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).