[2-bromo-6-(1H-pyrrol-3-ylmethylamino)phenyl]methanol

C12H13BrN2O — CID 115744128

IUPAC[2-bromo-6-(1H-pyrrol-3-ylmethylamino)phenyl]methanol
SMILESOCc1c(Br)cccc1NCc1cc[nH]c1
InChIInChI=1S/C12H13BrN2O/c13-11-2-1-3-12(10(11)8-16)15-7-9-4-5-14-6-9/h1-6,14-16H,7-8H2
InChIKeyYBQHRADJZKOVPA-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.88
Rot. Bonds4

About [2-bromo-6-(1H-pyrrol-3-ylmethylamino)phenyl]methanol

[2-bromo-6-(1H-pyrrol-3-ylmethylamino)phenyl]methanol (PubChem CID 115744128) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is [2-bromo-6-(1H-pyrrol-3-ylmethylamino)phenyl]methanol.

Molecular Properties

Compound Name[2-bromo-6-(1H-pyrrol-3-ylmethylamino)phenyl]methanol
PubChem CID115744128
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name[2-bromo-6-(1H-pyrrol-3-ylmethylamino)phenyl]methanol
SMILESOCc1c(Br)cccc1NCc1cc[nH]c1
InChIInChI=1S/C12H13BrN2O/c13-11-2-1-3-12(10(11)8-16)15-7-9-4-5-14-6-9/h1-6,14-16H,7-8H2
InChIKeyYBQHRADJZKOVPA-UHFFFAOYSA-N
XLogP2.88
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-(1H-pyrrol-3-ylmethylamino)phenyl]methanol?
The IUPAC name of [2-bromo-6-(1H-pyrrol-3-ylmethylamino)phenyl]methanol (CID 115744128) is [2-bromo-6-(1H-pyrrol-3-ylmethylamino)phenyl]methanol.
What is the SMILES notation for [2-bromo-6-(1H-pyrrol-3-ylmethylamino)phenyl]methanol?
The canonical SMILES for [2-bromo-6-(1H-pyrrol-3-ylmethylamino)phenyl]methanol is OCc1c(Br)cccc1NCc1cc[nH]c1.
What is the InChIKey of [2-bromo-6-(1H-pyrrol-3-ylmethylamino)phenyl]methanol?
The InChIKey is YBQHRADJZKOVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-11-2-1-3-12(10(11)8-16)15-7-9-4-5-14-6-9/h1-6,14-16H,7-8H2.
What are the key properties of [2-bromo-6-(1H-pyrrol-3-ylmethylamino)phenyl]methanol?
[2-bromo-6-(1H-pyrrol-3-ylmethylamino)phenyl]methanol has a molecular weight of 281.15 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-(1H-pyrrol-3-ylmethylamino)phenyl]methanol is sourced from PubChem (CID 115744128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).