N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-2H-pyrrol-5-amine

C11H13BrN2O — CID 82868277

IUPACN-(4-bromo-3-methoxyphenyl)-3,4-dihydro-2H-pyrrol-5-amine
SMILESCOc1cc(NC2=NCCC2)ccc1Br
InChIInChI=1S/C11H13BrN2O/c1-15-10-7-8(4-5-9(10)12)14-11-3-2-6-13-11/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKeyZZWKOVPPPXUPPX-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.06
Rot. Bonds2

About N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-2H-pyrrol-5-amine

N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-2H-pyrrol-5-amine (PubChem CID 82868277) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-2H-pyrrol-5-amine.

Molecular Properties

Compound NameN-(4-bromo-3-methoxyphenyl)-3,4-dihydro-2H-pyrrol-5-amine
PubChem CID82868277
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC NameN-(4-bromo-3-methoxyphenyl)-3,4-dihydro-2H-pyrrol-5-amine
SMILESCOc1cc(NC2=NCCC2)ccc1Br
InChIInChI=1S/C11H13BrN2O/c1-15-10-7-8(4-5-9(10)12)14-11-3-2-6-13-11/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKeyZZWKOVPPPXUPPX-UHFFFAOYSA-N
XLogP3.06
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-2H-pyrrol-5-amine?
The IUPAC name of N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-2H-pyrrol-5-amine (CID 82868277) is N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-2H-pyrrol-5-amine.
What is the SMILES notation for N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-2H-pyrrol-5-amine?
The canonical SMILES for N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-2H-pyrrol-5-amine is COc1cc(NC2=NCCC2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-2H-pyrrol-5-amine?
The InChIKey is ZZWKOVPPPXUPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O/c1-15-10-7-8(4-5-9(10)12)14-11-3-2-6-13-11/h4-5,7H,2-3,6H2,1H3,(H,13,14).
What are the key properties of N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-2H-pyrrol-5-amine?
N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-2H-pyrrol-5-amine has a molecular weight of 269.14 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methoxyphenyl)-3,4-dihydro-2H-pyrrol-5-amine is sourced from PubChem (CID 82868277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).