[3-(2,2-dimethylheptyl)imidazol-4-yl]-(oxolan-3-yl)methanamine

C17H31N3O — CID 114721340

IUPAC[3-(2,2-dimethylheptyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
SMILESCCCCCC(C)(C)Cn1cncc1C(N)C1CCOC1
InChIInChI=1S/C17H31N3O/c1-4-5-6-8-17(2,3)12-20-13-19-10-15(20)16(18)14-7-9-21-11-14/h10,13-14,16H,4-9,11-12,18H2,1-3H3
InChIKeyWPZIDGNEGLDEQJ-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.53
Rot. Bonds8

About [3-(2,2-dimethylheptyl)imidazol-4-yl]-(oxolan-3-yl)methanamine

[3-(2,2-dimethylheptyl)imidazol-4-yl]-(oxolan-3-yl)methanamine (PubChem CID 114721340) has the molecular formula C17H31N3O and a molecular weight of 293.45 g/mol. Its IUPAC name is [3-(2,2-dimethylheptyl)imidazol-4-yl]-(oxolan-3-yl)methanamine.

Molecular Properties

Compound Name[3-(2,2-dimethylheptyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
PubChem CID114721340
Molecular FormulaC17H31N3O
Molecular Weight293.45 g/mol
Exact Mass293.25
IUPAC Name[3-(2,2-dimethylheptyl)imidazol-4-yl]-(oxolan-3-yl)methanamine
SMILESCCCCCC(C)(C)Cn1cncc1C(N)C1CCOC1
InChIInChI=1S/C17H31N3O/c1-4-5-6-8-17(2,3)12-20-13-19-10-15(20)16(18)14-7-9-21-11-14/h10,13-14,16H,4-9,11-12,18H2,1-3H3
InChIKeyWPZIDGNEGLDEQJ-UHFFFAOYSA-N
XLogP3.53
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.53
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 [3-(2,2-dimethylheptyl)imidazol-4-yl]-(oxolan-3-yl)methanamine?
The IUPAC name of [3-(2,2-dimethylheptyl)imidazol-4-yl]-(oxolan-3-yl)methanamine (CID 114721340) is [3-(2,2-dimethylheptyl)imidazol-4-yl]-(oxolan-3-yl)methanamine.
What is the SMILES notation for [3-(2,2-dimethylheptyl)imidazol-4-yl]-(oxolan-3-yl)methanamine?
The canonical SMILES for [3-(2,2-dimethylheptyl)imidazol-4-yl]-(oxolan-3-yl)methanamine is CCCCCC(C)(C)Cn1cncc1C(N)C1CCOC1.
What is the InChIKey of [3-(2,2-dimethylheptyl)imidazol-4-yl]-(oxolan-3-yl)methanamine?
The InChIKey is WPZIDGNEGLDEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O/c1-4-5-6-8-17(2,3)12-20-13-19-10-15(20)16(18)14-7-9-21-11-14/h10,13-14,16H,4-9,11-12,18H2,1-3H3.
What are the key properties of [3-(2,2-dimethylheptyl)imidazol-4-yl]-(oxolan-3-yl)methanamine?
[3-(2,2-dimethylheptyl)imidazol-4-yl]-(oxolan-3-yl)methanamine has a molecular weight of 293.45 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylheptyl)imidazol-4-yl]-(oxolan-3-yl)methanamine is sourced from PubChem (CID 114721340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).