N-[[1-(oxan-4-ylmethyl)imidazol-2-yl]methyl]propan-1-amine

C13H23N3O — CID 55066506

IUPACN-[[1-(oxan-4-ylmethyl)imidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nccn1CC1CCOCC1
InChIInChI=1S/C13H23N3O/c1-2-5-14-10-13-15-6-7-16(13)11-12-3-8-17-9-4-12/h6-7,12,14H,2-5,8-11H2,1H3
InChIKeyDIXMWXFCOROOIC-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.81
Rot. Bonds6

About N-[[1-(oxan-4-ylmethyl)imidazol-2-yl]methyl]propan-1-amine

N-[[1-(oxan-4-ylmethyl)imidazol-2-yl]methyl]propan-1-amine (PubChem CID 55066506) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is N-[[1-(oxan-4-ylmethyl)imidazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(oxan-4-ylmethyl)imidazol-2-yl]methyl]propan-1-amine
PubChem CID55066506
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC NameN-[[1-(oxan-4-ylmethyl)imidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nccn1CC1CCOCC1
InChIInChI=1S/C13H23N3O/c1-2-5-14-10-13-15-6-7-16(13)11-12-3-8-17-9-4-12/h6-7,12,14H,2-5,8-11H2,1H3
InChIKeyDIXMWXFCOROOIC-UHFFFAOYSA-N
XLogP1.81
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.81
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-(oxan-4-ylmethyl)imidazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(oxan-4-ylmethyl)imidazol-2-yl]methyl]propan-1-amine (CID 55066506) is N-[[1-(oxan-4-ylmethyl)imidazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(oxan-4-ylmethyl)imidazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(oxan-4-ylmethyl)imidazol-2-yl]methyl]propan-1-amine is CCCNCc1nccn1CC1CCOCC1.
What is the InChIKey of N-[[1-(oxan-4-ylmethyl)imidazol-2-yl]methyl]propan-1-amine?
The InChIKey is DIXMWXFCOROOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-2-5-14-10-13-15-6-7-16(13)11-12-3-8-17-9-4-12/h6-7,12,14H,2-5,8-11H2,1H3.
What are the key properties of N-[[1-(oxan-4-ylmethyl)imidazol-2-yl]methyl]propan-1-amine?
N-[[1-(oxan-4-ylmethyl)imidazol-2-yl]methyl]propan-1-amine has a molecular weight of 237.35 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(oxan-4-ylmethyl)imidazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 55066506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).