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

C11H17N3O — CID 62065995

IUPACN-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-imidazol-1-ylethanamine
SMILESC1=COC(CNCCn2ccnc2)CC1
InChIInChI=1S/C11H17N3O/c1-2-8-15-11(3-1)9-12-4-6-14-7-5-13-10-14/h2,5,7-8,10-12H,1,3-4,6,9H2
InChIKeyCRLCWHHVDYYBNI-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.17
Rot. Bonds5

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

N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-imidazol-1-ylethanamine (PubChem CID 62065995) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-imidazol-1-ylethanamine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-imidazol-1-ylethanamine
PubChem CID62065995
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-imidazol-1-ylethanamine
SMILESC1=COC(CNCCn2ccnc2)CC1
InChIInChI=1S/C11H17N3O/c1-2-8-15-11(3-1)9-12-4-6-14-7-5-13-10-14/h2,5,7-8,10-12H,1,3-4,6,9H2
InChIKeyCRLCWHHVDYYBNI-UHFFFAOYSA-N
XLogP1.17
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.17
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)-2-imidazol-1-ylethanamine?
The IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-imidazol-1-ylethanamine (CID 62065995) is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-imidazol-1-ylethanamine.
What is the SMILES notation for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-imidazol-1-ylethanamine?
The canonical SMILES for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-imidazol-1-ylethanamine is C1=COC(CNCCn2ccnc2)CC1.
What is the InChIKey of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-imidazol-1-ylethanamine?
The InChIKey is CRLCWHHVDYYBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-2-8-15-11(3-1)9-12-4-6-14-7-5-13-10-14/h2,5,7-8,10-12H,1,3-4,6,9H2.
What are the key properties of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-imidazol-1-ylethanamine?
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-imidazol-1-ylethanamine has a molecular weight of 207.28 g/mol, XLogP of 1.17, 5 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)-2-imidazol-1-ylethanamine is sourced from PubChem (CID 62065995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).