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

C12H21N3O — CID 106719035

IUPACN-[[1-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CC2CCCO2)cn1
InChIInChI=1S/C12H21N3O/c1-2-5-13-7-11-8-15(10-14-11)9-12-4-3-6-16-12/h8,10,12-13H,2-7,9H2,1H3
InChIKeyVHSXKPQIDORVBM-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.56
Rot. Bonds6

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

N-[[1-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]propan-1-amine (PubChem CID 106719035) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is N-[[1-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]propan-1-amine
PubChem CID106719035
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC NameN-[[1-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(CC2CCCO2)cn1
InChIInChI=1S/C12H21N3O/c1-2-5-13-7-11-8-15(10-14-11)9-12-4-3-6-16-12/h8,10,12-13H,2-7,9H2,1H3
InChIKeyVHSXKPQIDORVBM-UHFFFAOYSA-N
XLogP1.56
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.56
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-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]propan-1-amine (CID 106719035) is N-[[1-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(CC2CCCO2)cn1.
What is the InChIKey of N-[[1-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]propan-1-amine?
The InChIKey is VHSXKPQIDORVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-2-5-13-7-11-8-15(10-14-11)9-12-4-3-6-16-12/h8,10,12-13H,2-7,9H2,1H3.
What are the key properties of N-[[1-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]propan-1-amine?
N-[[1-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]propan-1-amine has a molecular weight of 223.32 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 106719035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).