3-imidazol-1-yl-N-[[(3S,4S)-3-methoxy-3,6,6-trimethyldioxan-4-yl]methyl]propan-1-amine

C15H27N3O3 — CID 155526319

IUPAC3-imidazol-1-yl-N-[[(3S,4S)-3-methoxy-3,6,6-trimethyldioxan-4-yl]methyl]propan-1-amine
SMILESCO[C@@]1(C)OOC(C)(C)C[C@H]1CNCCCn1ccnc1
InChIInChI=1S/C15H27N3O3/c1-14(2)10-13(15(3,19-4)21-20-14)11-16-6-5-8-18-9-7-17-12-18/h7,9,12-13,16H,5-6,8,10-11H2,1-4H3/t13-,15-/m0/s1
InChIKeyJYAIVGPSJFTLSH-ZFWWWQNUSA-N
MW297.40 g/mol
LogP1.97
Rot. Bonds7

About 3-imidazol-1-yl-N-[[(3S,4S)-3-methoxy-3,6,6-trimethyldioxan-4-yl]methyl]propan-1-amine

3-imidazol-1-yl-N-[[(3S,4S)-3-methoxy-3,6,6-trimethyldioxan-4-yl]methyl]propan-1-amine (PubChem CID 155526319) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-[[(3S,4S)-3-methoxy-3,6,6-trimethyldioxan-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-imidazol-1-yl-N-[[(3S,4S)-3-methoxy-3,6,6-trimethyldioxan-4-yl]methyl]propan-1-amine
PubChem CID155526319
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name3-imidazol-1-yl-N-[[(3S,4S)-3-methoxy-3,6,6-trimethyldioxan-4-yl]methyl]propan-1-amine
SMILESCO[C@@]1(C)OOC(C)(C)C[C@H]1CNCCCn1ccnc1
InChIInChI=1S/C15H27N3O3/c1-14(2)10-13(15(3,19-4)21-20-14)11-16-6-5-8-18-9-7-17-12-18/h7,9,12-13,16H,5-6,8,10-11H2,1-4H3/t13-,15-/m0/s1
InChIKeyJYAIVGPSJFTLSH-ZFWWWQNUSA-N
XLogP1.97
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-[[(3S,4S)-3-methoxy-3,6,6-trimethyldioxan-4-yl]methyl]propan-1-amine?
The IUPAC name of 3-imidazol-1-yl-N-[[(3S,4S)-3-methoxy-3,6,6-trimethyldioxan-4-yl]methyl]propan-1-amine (CID 155526319) is 3-imidazol-1-yl-N-[[(3S,4S)-3-methoxy-3,6,6-trimethyldioxan-4-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-imidazol-1-yl-N-[[(3S,4S)-3-methoxy-3,6,6-trimethyldioxan-4-yl]methyl]propan-1-amine?
The canonical SMILES for 3-imidazol-1-yl-N-[[(3S,4S)-3-methoxy-3,6,6-trimethyldioxan-4-yl]methyl]propan-1-amine is CO[C@@]1(C)OOC(C)(C)C[C@H]1CNCCCn1ccnc1.
What is the InChIKey of 3-imidazol-1-yl-N-[[(3S,4S)-3-methoxy-3,6,6-trimethyldioxan-4-yl]methyl]propan-1-amine?
The InChIKey is JYAIVGPSJFTLSH-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-14(2)10-13(15(3,19-4)21-20-14)11-16-6-5-8-18-9-7-17-12-18/h7,9,12-13,16H,5-6,8,10-11H2,1-4H3/t13-,15-/m0/s1.
What are the key properties of 3-imidazol-1-yl-N-[[(3S,4S)-3-methoxy-3,6,6-trimethyldioxan-4-yl]methyl]propan-1-amine?
3-imidazol-1-yl-N-[[(3S,4S)-3-methoxy-3,6,6-trimethyldioxan-4-yl]methyl]propan-1-amine has a molecular weight of 297.40 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-[[(3S,4S)-3-methoxy-3,6,6-trimethyldioxan-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 155526319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).