N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-imidazol-1-ylpropan-1-amine

C12H19N3O — CID 62064549

IUPACN-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-imidazol-1-ylpropan-1-amine
SMILESC1=COC(CNCCCn2ccnc2)CC1
InChIInChI=1S/C12H19N3O/c1-2-9-16-12(4-1)10-13-5-3-7-15-8-6-14-11-15/h2,6,8-9,11-13H,1,3-5,7,10H2
InChIKeyJBVJVEIAHPEBPM-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.56
Rot. Bonds6

About N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-imidazol-1-ylpropan-1-amine

N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-imidazol-1-ylpropan-1-amine (PubChem CID 62064549) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-imidazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-imidazol-1-ylpropan-1-amine
PubChem CID62064549
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-imidazol-1-ylpropan-1-amine
SMILESC1=COC(CNCCCn2ccnc2)CC1
InChIInChI=1S/C12H19N3O/c1-2-9-16-12(4-1)10-13-5-3-7-15-8-6-14-11-15/h2,6,8-9,11-13H,1,3-5,7,10H2
InChIKeyJBVJVEIAHPEBPM-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 ≤ 500221.30
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-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-imidazol-1-ylpropan-1-amine?
The IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-imidazol-1-ylpropan-1-amine (CID 62064549) is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-imidazol-1-ylpropan-1-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-imidazol-1-ylpropan-1-amine?
The canonical SMILES for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-imidazol-1-ylpropan-1-amine is C1=COC(CNCCCn2ccnc2)CC1.
What is the InChIKey of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-imidazol-1-ylpropan-1-amine?
The InChIKey is JBVJVEIAHPEBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-2-9-16-12(4-1)10-13-5-3-7-15-8-6-14-11-15/h2,6,8-9,11-13H,1,3-5,7,10H2.
What are the key properties of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-imidazol-1-ylpropan-1-amine?
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-imidazol-1-ylpropan-1-amine has a molecular weight of 221.30 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-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-imidazol-1-ylpropan-1-amine is sourced from PubChem (CID 62064549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).