1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]butan-1-amine

C14H18BrN3 — CID 104801337

IUPAC1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(N)c1ccn(Cc2cncc(Br)c2)c1
InChIInChI=1S/C14H18BrN3/c1-2-3-14(16)12-4-5-18(10-12)9-11-6-13(15)8-17-7-11/h4-8,10,14H,2-3,9,16H2,1H3
InChIKeyGXDOTGIKMMZNIE-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.49
Rot. Bonds5

About 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]butan-1-amine

1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]butan-1-amine (PubChem CID 104801337) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]butan-1-amine
PubChem CID104801337
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(N)c1ccn(Cc2cncc(Br)c2)c1
InChIInChI=1S/C14H18BrN3/c1-2-3-14(16)12-4-5-18(10-12)9-11-6-13(15)8-17-7-11/h4-8,10,14H,2-3,9,16H2,1H3
InChIKeyGXDOTGIKMMZNIE-UHFFFAOYSA-N
XLogP3.49
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 89594
Nornicotine
CID 91462
3-(1-Methylpyrrolidin-2-yl)pyridine
CID 942
Zimelidine
CID 5365247
3-(Pyrrolidin-2-yl)pyridine
CID 412
(R)-Nicotine
CID 157672
Nicotine hydrochloride
CID 5284430
Nicotyrine
CID 10249
(R)-Nornicotine
CID 93047
Nomelidine
CID 5378630
(S)-nicotinium(1+)
CID 6919000
Norzimelidine
CID 6437872

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]butan-1-amine?
The IUPAC name of 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]butan-1-amine (CID 104801337) is 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]butan-1-amine.
What is the SMILES notation for 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]butan-1-amine?
The canonical SMILES for 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]butan-1-amine is CCCC(N)c1ccn(Cc2cncc(Br)c2)c1.
What is the InChIKey of 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]butan-1-amine?
The InChIKey is GXDOTGIKMMZNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-2-3-14(16)12-4-5-18(10-12)9-11-6-13(15)8-17-7-11/h4-8,10,14H,2-3,9,16H2,1H3.
What are the key properties of 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]butan-1-amine?
1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]butan-1-amine has a molecular weight of 308.22 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]butan-1-amine is sourced from PubChem (CID 104801337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).