[1-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-3-methylpyrrolidin-2-yl]methanol

C16H25BrN2O — CID 102781820

IUPAC[1-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-3-methylpyrrolidin-2-yl]methanol
SMILESCCNC(C)c1ccc(Br)cc1N1CCC(C)C1CO
InChIInChI=1S/C16H25BrN2O/c1-4-18-12(3)14-6-5-13(17)9-15(14)19-8-7-11(2)16(19)10-20/h5-6,9,11-12,16,18,20H,4,7-8,10H2,1-3H3
InChIKeyBCGNYWXLQTUBDA-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.33
Rot. Bonds5

About [1-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-3-methylpyrrolidin-2-yl]methanol

[1-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-3-methylpyrrolidin-2-yl]methanol (PubChem CID 102781820) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is [1-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-3-methylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-3-methylpyrrolidin-2-yl]methanol
PubChem CID102781820
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name[1-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-3-methylpyrrolidin-2-yl]methanol
SMILESCCNC(C)c1ccc(Br)cc1N1CCC(C)C1CO
InChIInChI=1S/C16H25BrN2O/c1-4-18-12(3)14-6-5-13(17)9-15(14)19-8-7-11(2)16(19)10-20/h5-6,9,11-12,16,18,20H,4,7-8,10H2,1-3H3
InChIKeyBCGNYWXLQTUBDA-UHFFFAOYSA-N
XLogP3.33
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-3-methylpyrrolidin-2-yl]methanol?
The IUPAC name of [1-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-3-methylpyrrolidin-2-yl]methanol (CID 102781820) is [1-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-3-methylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-3-methylpyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-3-methylpyrrolidin-2-yl]methanol is CCNC(C)c1ccc(Br)cc1N1CCC(C)C1CO.
What is the InChIKey of [1-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-3-methylpyrrolidin-2-yl]methanol?
The InChIKey is BCGNYWXLQTUBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-4-18-12(3)14-6-5-13(17)9-15(14)19-8-7-11(2)16(19)10-20/h5-6,9,11-12,16,18,20H,4,7-8,10H2,1-3H3.
What are the key properties of [1-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-3-methylpyrrolidin-2-yl]methanol?
[1-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-3-methylpyrrolidin-2-yl]methanol has a molecular weight of 341.29 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-bromo-2-[1-(ethylamino)ethyl]phenyl]-3-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 102781820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).