N-[[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine

C13H20N4 — CID 66405543

IUPACN-[[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(Cc2cncn2C)c1
InChIInChI=1S/C13H20N4/c1-3-5-14-7-12-4-6-17(9-12)10-13-8-15-11-16(13)2/h4,6,8-9,11,14H,3,5,7,10H2,1-2H3
InChIKeyQKCKQPKRNLZDJX-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.77
Rot. Bonds6

About N-[[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine

N-[[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine (PubChem CID 66405543) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is N-[[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
PubChem CID66405543
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC NameN-[[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(Cc2cncn2C)c1
InChIInChI=1S/C13H20N4/c1-3-5-14-7-12-4-6-17(9-12)10-13-8-15-11-16(13)2/h4,6,8-9,11,14H,3,5,7,10H2,1-2H3
InChIKeyQKCKQPKRNLZDJX-UHFFFAOYSA-N
XLogP1.77
TPSA34.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.77
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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Related Compounds

N-[[1-[(3-propylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 66406746
2-methyl-1-[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]-N-propylpropan-1-amine
CID 79097821
N'-[(3-methylimidazol-4-yl)methyl]-N-propylpropane-1,3-diamine
CID 103510884
N-[[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405935
N-[[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66406340
N-[[1-[(2-chlorophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66404531
N-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405540
1-[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-one
CID 79098419
N-[[1-[(1-cyclopentylpyrazol-3-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405542
N-[1-[1-[(3-methylimidazol-4-yl)methyl]pyrrol-2-yl]ethyl]propan-1-amine
CID 79101579
N-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405125
N-[[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methyl]propan-1-amine
CID 66404940

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine (CID 66405543) is N-[[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine is CCCNCc1ccn(Cc2cncn2C)c1.
What is the InChIKey of N-[[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
The InChIKey is QKCKQPKRNLZDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4/c1-3-5-14-7-12-4-6-17(9-12)10-13-8-15-11-16(13)2/h4,6,8-9,11,14H,3,5,7,10H2,1-2H3.
What are the key properties of N-[[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine?
N-[[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine has a molecular weight of 232.33 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 66405543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).