(1R)-1-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine

C14H21BrN2O — CID 78938265

IUPAC(1R)-1-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
SMILESC[C@@H](N)c1ccc(OCCN2CCCC2)c(Br)c1
InChIInChI=1S/C14H21BrN2O/c1-11(16)12-4-5-14(13(15)10-12)18-9-8-17-6-2-3-7-17/h4-5,10-11H,2-3,6-9,16H2,1H3/t11-/m1/s1
InChIKeyPBRSZEWPECHJKZ-LLVKDONJSA-N
MW313.24 g/mol
LogP2.94
Rot. Bonds5

About (1R)-1-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine

(1R)-1-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine (PubChem CID 78938265) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is (1R)-1-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
PubChem CID78938265
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name(1R)-1-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
SMILESC[C@@H](N)c1ccc(OCCN2CCCC2)c(Br)c1
InChIInChI=1S/C14H21BrN2O/c1-11(16)12-4-5-14(13(15)10-12)18-9-8-17-6-2-3-7-17/h4-5,10-11H,2-3,6-9,16H2,1H3/t11-/m1/s1
InChIKeyPBRSZEWPECHJKZ-LLVKDONJSA-N
XLogP2.94
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine?
The IUPAC name of (1R)-1-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine (CID 78938265) is (1R)-1-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine?
The canonical SMILES for (1R)-1-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine is C[C@@H](N)c1ccc(OCCN2CCCC2)c(Br)c1.
What is the InChIKey of (1R)-1-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine?
The InChIKey is PBRSZEWPECHJKZ-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-11(16)12-4-5-14(13(15)10-12)18-9-8-17-6-2-3-7-17/h4-5,10-11H,2-3,6-9,16H2,1H3/t11-/m1/s1.
What are the key properties of (1R)-1-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine?
(1R)-1-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine has a molecular weight of 313.24 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine is sourced from PubChem (CID 78938265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).