1-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol

C15H24BrN3O — CID 79026695

IUPAC1-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESC[C@H](N)c1ccc(N2CC(O)CC2CN(C)C)c(Br)c1
InChIInChI=1S/C15H24BrN3O/c1-10(17)11-4-5-15(14(16)6-11)19-9-13(20)7-12(19)8-18(2)3/h4-6,10,12-13,20H,7-9,17H2,1-3H3/t10-,12?,13?/m0/s1
InChIKeyVGEPKWLCWXHWJI-PKSQDBQZSA-N
MW342.28 g/mol
LogP1.97
Rot. Bonds4

About 1-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol

1-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 79026695) has the molecular formula C15H24BrN3O and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID79026695
Molecular FormulaC15H24BrN3O
Molecular Weight342.28 g/mol
Exact Mass341.11
IUPAC Name1-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESC[C@H](N)c1ccc(N2CC(O)CC2CN(C)C)c(Br)c1
InChIInChI=1S/C15H24BrN3O/c1-10(17)11-4-5-15(14(16)6-11)19-9-13(20)7-12(19)8-18(2)3/h4-6,10,12-13,20H,7-9,17H2,1-3H3/t10-,12?,13?/m0/s1
InChIKeyVGEPKWLCWXHWJI-PKSQDBQZSA-N
XLogP1.97
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 79026695) is 1-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is C[C@H](N)c1ccc(N2CC(O)CC2CN(C)C)c(Br)c1.
What is the InChIKey of 1-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is VGEPKWLCWXHWJI-PKSQDBQZSA-N. The full InChI is InChI=1S/C15H24BrN3O/c1-10(17)11-4-5-15(14(16)6-11)19-9-13(20)7-12(19)8-18(2)3/h4-6,10,12-13,20H,7-9,17H2,1-3H3/t10-,12?,13?/m0/s1.
What are the key properties of 1-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
1-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 342.28 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S)-1-aminoethyl]-2-bromophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 79026695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).