N-[(4-bromo-1H-pyrrol-2-yl)methyl]ethanamine

C7H11BrN2 — CID 81470828

IUPACN-[(4-bromo-1H-pyrrol-2-yl)methyl]ethanamine
SMILESCCNCc1cc(Br)c[nH]1
InChIInChI=1S/C7H11BrN2/c1-2-9-5-7-3-6(8)4-10-7/h3-4,9-10H,2,5H2,1H3
InChIKeyAIEBQKMPQWVASU-UHFFFAOYSA-N
MW203.08 g/mol
LogP1.89
Rot. Bonds3

About N-[(4-bromo-1H-pyrrol-2-yl)methyl]ethanamine

N-[(4-bromo-1H-pyrrol-2-yl)methyl]ethanamine (PubChem CID 81470828) has the molecular formula C7H11BrN2 and a molecular weight of 203.08 g/mol. Its IUPAC name is N-[(4-bromo-1H-pyrrol-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1H-pyrrol-2-yl)methyl]ethanamine
PubChem CID81470828
Molecular FormulaC7H11BrN2
Molecular Weight203.08 g/mol
Exact Mass202.01
IUPAC NameN-[(4-bromo-1H-pyrrol-2-yl)methyl]ethanamine
SMILESCCNCc1cc(Br)c[nH]1
InChIInChI=1S/C7H11BrN2/c1-2-9-5-7-3-6(8)4-10-7/h3-4,9-10H,2,5H2,1H3
InChIKeyAIEBQKMPQWVASU-UHFFFAOYSA-N
XLogP1.89
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.08
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1H-pyrrol-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-1H-pyrrol-2-yl)methyl]ethanamine (CID 81470828) is N-[(4-bromo-1H-pyrrol-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-1H-pyrrol-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-1H-pyrrol-2-yl)methyl]ethanamine is CCNCc1cc(Br)c[nH]1.
What is the InChIKey of N-[(4-bromo-1H-pyrrol-2-yl)methyl]ethanamine?
The InChIKey is AIEBQKMPQWVASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2/c1-2-9-5-7-3-6(8)4-10-7/h3-4,9-10H,2,5H2,1H3.
What are the key properties of N-[(4-bromo-1H-pyrrol-2-yl)methyl]ethanamine?
N-[(4-bromo-1H-pyrrol-2-yl)methyl]ethanamine has a molecular weight of 203.08 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1H-pyrrol-2-yl)methyl]ethanamine is sourced from PubChem (CID 81470828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).