N-[[1-(5-methyl-2-pyridinyl)imidazol-4-yl]methyl]propan-1-amine

C13H18N4 — CID 114203832

IUPACN-[[1-(5-methyl-2-pyridinyl)imidazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2ccc(C)cn2)cn1
InChIInChI=1S/C13H18N4/c1-3-6-14-8-12-9-17(10-16-12)13-5-4-11(2)7-15-13/h4-5,7,9-10,14H,3,6,8H2,1-2H3
InChIKeyXCIDSMMTUWLIIX-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.08
Rot. Bonds5

About N-[[1-(5-methyl-2-pyridinyl)imidazol-4-yl]methyl]propan-1-amine

N-[[1-(5-methyl-2-pyridinyl)imidazol-4-yl]methyl]propan-1-amine (PubChem CID 114203832) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is N-[[1-(5-methyl-2-pyridinyl)imidazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(5-methyl-2-pyridinyl)imidazol-4-yl]methyl]propan-1-amine
PubChem CID114203832
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC NameN-[[1-(5-methyl-2-pyridinyl)imidazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2ccc(C)cn2)cn1
InChIInChI=1S/C13H18N4/c1-3-6-14-8-12-9-17(10-16-12)13-5-4-11(2)7-15-13/h4-5,7,9-10,14H,3,6,8H2,1-2H3
InChIKeyXCIDSMMTUWLIIX-UHFFFAOYSA-N
XLogP2.08
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.08
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-(5-methyl-2-pyridinyl)imidazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(5-methyl-2-pyridinyl)imidazol-4-yl]methyl]propan-1-amine (CID 114203832) is N-[[1-(5-methyl-2-pyridinyl)imidazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(5-methyl-2-pyridinyl)imidazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(5-methyl-2-pyridinyl)imidazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(-c2ccc(C)cn2)cn1.
What is the InChIKey of N-[[1-(5-methyl-2-pyridinyl)imidazol-4-yl]methyl]propan-1-amine?
The InChIKey is XCIDSMMTUWLIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-3-6-14-8-12-9-17(10-16-12)13-5-4-11(2)7-15-13/h4-5,7,9-10,14H,3,6,8H2,1-2H3.
What are the key properties of N-[[1-(5-methyl-2-pyridinyl)imidazol-4-yl]methyl]propan-1-amine?
N-[[1-(5-methyl-2-pyridinyl)imidazol-4-yl]methyl]propan-1-amine has a molecular weight of 230.31 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-methyl-2-pyridinyl)imidazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 114203832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).