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

C13H21N3O — CID 62065112

IUPACN-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-imidazol-1-ylbutan-1-amine
SMILESC1=COC(CNCCCCn2ccnc2)CC1
InChIInChI=1S/C13H21N3O/c1-4-10-17-13(5-1)11-14-6-2-3-8-16-9-7-15-12-16/h4,7,9-10,12-14H,1-3,5-6,8,11H2
InChIKeyDAWZONUFUZPTDP-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.95
Rot. Bonds7

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

N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-imidazol-1-ylbutan-1-amine (PubChem CID 62065112) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-imidazol-1-ylbutan-1-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-imidazol-1-ylbutan-1-amine
PubChem CID62065112
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-imidazol-1-ylbutan-1-amine
SMILESC1=COC(CNCCCCn2ccnc2)CC1
InChIInChI=1S/C13H21N3O/c1-4-10-17-13(5-1)11-14-6-2-3-8-16-9-7-15-12-16/h4,7,9-10,12-14H,1-3,5-6,8,11H2
InChIKeyDAWZONUFUZPTDP-UHFFFAOYSA-N
XLogP1.95
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-imidazol-1-ylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-imidazol-1-ylbutan-1-amine?
The IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-imidazol-1-ylbutan-1-amine (CID 62065112) is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-imidazol-1-ylbutan-1-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-imidazol-1-ylbutan-1-amine?
The canonical SMILES for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-imidazol-1-ylbutan-1-amine is C1=COC(CNCCCCn2ccnc2)CC1.
What is the InChIKey of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-imidazol-1-ylbutan-1-amine?
The InChIKey is DAWZONUFUZPTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-4-10-17-13(5-1)11-14-6-2-3-8-16-9-7-15-12-16/h4,7,9-10,12-14H,1-3,5-6,8,11H2.
What are the key properties of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-imidazol-1-ylbutan-1-amine?
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-imidazol-1-ylbutan-1-amine has a molecular weight of 235.33 g/mol, XLogP of 1.95, 7 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)-4-imidazol-1-ylbutan-1-amine is sourced from PubChem (CID 62065112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).