4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]pyrrolidin-3-ol

C14H19BrN2O2 — CID 120962107

IUPAC4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]pyrrolidin-3-ol
SMILESOC1CNCC1CNCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C14H19BrN2O2/c15-12-3-9-1-2-19-14(9)10(4-12)5-16-6-11-7-17-8-13(11)18/h3-4,11,13,16-18H,1-2,5-8H2
InChIKeyDBIKUPYKVPGSRZ-UHFFFAOYSA-N
MW327.22 g/mol
LogP1.05
Rot. Bonds4

About 4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]pyrrolidin-3-ol

4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]pyrrolidin-3-ol (PubChem CID 120962107) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]pyrrolidin-3-ol
PubChem CID120962107
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]pyrrolidin-3-ol
SMILESOC1CNCC1CNCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C14H19BrN2O2/c15-12-3-9-1-2-19-14(9)10(4-12)5-16-6-11-7-17-8-13(11)18/h3-4,11,13,16-18H,1-2,5-8H2
InChIKeyDBIKUPYKVPGSRZ-UHFFFAOYSA-N
XLogP1.05
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]pyrrolidin-3-ol
CID 120962419
3-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]cyclobutan-1-ol
CID 113403290
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-cycloheptylmethanamine
CID 104702152
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(thian-4-yl)methanamine
CID 104754801
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-(5-methyloxolan-2-yl)methanamine
CID 104702213
4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine
CID 106844878
(3aR,6aS)-5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660946
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol
CID 113403288
3-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-1,1,1-trifluoropropan-2-ol
CID 104702462
(2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide
CID 104702531
4-[[(4-bromo-2-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962614
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine
CID 102837382

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]pyrrolidin-3-ol?
The IUPAC name of 4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]pyrrolidin-3-ol (CID 120962107) is 4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]pyrrolidin-3-ol?
The canonical SMILES for 4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]pyrrolidin-3-ol is OC1CNCC1CNCc1cc(Br)cc2c1OCC2.
What is the InChIKey of 4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]pyrrolidin-3-ol?
The InChIKey is DBIKUPYKVPGSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c15-12-3-9-1-2-19-14(9)10(4-12)5-16-6-11-7-17-8-13(11)18/h3-4,11,13,16-18H,1-2,5-8H2.
What are the key properties of 4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]pyrrolidin-3-ol?
4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]pyrrolidin-3-ol has a molecular weight of 327.22 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 120962107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).