N-[[1-(6-methoxy-3-pyridinyl)pyrrol-2-yl]methyl]butan-1-amine

C15H21N3O — CID 3901325

IUPACN-[[1-(6-methoxy-3-pyridinyl)pyrrol-2-yl]methyl]butan-1-amine
SMILESCCCCNCc1cccn1-c1ccc(OC)nc1
InChIInChI=1S/C15H21N3O/c1-3-4-9-16-11-13-6-5-10-18(13)14-7-8-15(19-2)17-12-14/h5-8,10,12,16H,3-4,9,11H2,1-2H3
InChIKeyKHMAGIBYTKDMOW-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.77
Rot. Bonds7

About N-[[1-(6-methoxy-3-pyridinyl)pyrrol-2-yl]methyl]butan-1-amine

N-[[1-(6-methoxy-3-pyridinyl)pyrrol-2-yl]methyl]butan-1-amine (PubChem CID 3901325) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is N-[[1-(6-methoxy-3-pyridinyl)pyrrol-2-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[1-(6-methoxy-3-pyridinyl)pyrrol-2-yl]methyl]butan-1-amine
PubChem CID3901325
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC NameN-[[1-(6-methoxy-3-pyridinyl)pyrrol-2-yl]methyl]butan-1-amine
SMILESCCCCNCc1cccn1-c1ccc(OC)nc1
InChIInChI=1S/C15H21N3O/c1-3-4-9-16-11-13-6-5-10-18(13)14-7-8-15(19-2)17-12-14/h5-8,10,12,16H,3-4,9,11H2,1-2H3
InChIKeyKHMAGIBYTKDMOW-UHFFFAOYSA-N
XLogP2.77
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(6-methoxy-3-pyridinyl)pyrrol-2-yl]methyl]butan-1-amine?
The IUPAC name of N-[[1-(6-methoxy-3-pyridinyl)pyrrol-2-yl]methyl]butan-1-amine (CID 3901325) is N-[[1-(6-methoxy-3-pyridinyl)pyrrol-2-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[1-(6-methoxy-3-pyridinyl)pyrrol-2-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[1-(6-methoxy-3-pyridinyl)pyrrol-2-yl]methyl]butan-1-amine is CCCCNCc1cccn1-c1ccc(OC)nc1.
What is the InChIKey of N-[[1-(6-methoxy-3-pyridinyl)pyrrol-2-yl]methyl]butan-1-amine?
The InChIKey is KHMAGIBYTKDMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-3-4-9-16-11-13-6-5-10-18(13)14-7-8-15(19-2)17-12-14/h5-8,10,12,16H,3-4,9,11H2,1-2H3.
What are the key properties of N-[[1-(6-methoxy-3-pyridinyl)pyrrol-2-yl]methyl]butan-1-amine?
N-[[1-(6-methoxy-3-pyridinyl)pyrrol-2-yl]methyl]butan-1-amine has a molecular weight of 259.35 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(6-methoxy-3-pyridinyl)pyrrol-2-yl]methyl]butan-1-amine is sourced from PubChem (CID 3901325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).