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

C9H15BrN2 — CID 81471205

IUPACN-[(4-bromo-1H-pyrrol-2-yl)methyl]butan-2-amine
SMILESCCC(C)NCc1cc(Br)c[nH]1
InChIInChI=1S/C9H15BrN2/c1-3-7(2)11-6-9-4-8(10)5-12-9/h4-5,7,11-12H,3,6H2,1-2H3
InChIKeyUXJYZLPUDRIGIG-UHFFFAOYSA-N
MW231.14 g/mol
LogP2.67
Rot. Bonds4

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

N-[(4-bromo-1H-pyrrol-2-yl)methyl]butan-2-amine (PubChem CID 81471205) has the molecular formula C9H15BrN2 and a molecular weight of 231.14 g/mol. Its IUPAC name is N-[(4-bromo-1H-pyrrol-2-yl)methyl]butan-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-1H-pyrrol-2-yl)methyl]butan-2-amine
PubChem CID81471205
Molecular FormulaC9H15BrN2
Molecular Weight231.14 g/mol
Exact Mass230.04
IUPAC NameN-[(4-bromo-1H-pyrrol-2-yl)methyl]butan-2-amine
SMILESCCC(C)NCc1cc(Br)c[nH]1
InChIInChI=1S/C9H15BrN2/c1-3-7(2)11-6-9-4-8(10)5-12-9/h4-5,7,11-12H,3,6H2,1-2H3
InChIKeyUXJYZLPUDRIGIG-UHFFFAOYSA-N
XLogP2.67
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.14
LogP ≤ 52.67
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]butan-2-amine?
The IUPAC name of N-[(4-bromo-1H-pyrrol-2-yl)methyl]butan-2-amine (CID 81471205) is N-[(4-bromo-1H-pyrrol-2-yl)methyl]butan-2-amine.
What is the SMILES notation for N-[(4-bromo-1H-pyrrol-2-yl)methyl]butan-2-amine?
The canonical SMILES for N-[(4-bromo-1H-pyrrol-2-yl)methyl]butan-2-amine is CCC(C)NCc1cc(Br)c[nH]1.
What is the InChIKey of N-[(4-bromo-1H-pyrrol-2-yl)methyl]butan-2-amine?
The InChIKey is UXJYZLPUDRIGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2/c1-3-7(2)11-6-9-4-8(10)5-12-9/h4-5,7,11-12H,3,6H2,1-2H3.
What are the key properties of N-[(4-bromo-1H-pyrrol-2-yl)methyl]butan-2-amine?
N-[(4-bromo-1H-pyrrol-2-yl)methyl]butan-2-amine has a molecular weight of 231.14 g/mol, XLogP of 2.67, 4 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]butan-2-amine is sourced from PubChem (CID 81471205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).