3-[(E)-2-[amino-[(3R,4R)-5-oxaspiro[3.5]nonan-3-yl]amino]ethenyl]-2-methoxyaniline

C17H25N3O2 — CID 174199425

IUPAC3-[(E)-2-[amino-[(3R,4R)-5-oxaspiro[3.5]nonan-3-yl]amino]ethenyl]-2-methoxyaniline
SMILESCOc1c(N)cccc1/C=C/N(N)[C@@H]1CC[C@]12CCCCO2
InChIInChI=1S/C17H25N3O2/c1-21-16-13(5-4-6-14(16)18)8-11-20(19)15-7-10-17(15)9-2-3-12-22-17/h4-6,8,11,15H,2-3,7,9-10,12,18-19H2,1H3/b11-8+/t15-,17-/m1/s1
InChIKeyMPVDPADOQPSZMA-BQWPMLRZSA-N
MW303.41 g/mol
LogP2.53
Rot. Bonds4

About 3-[(E)-2-[amino-[(3R,4R)-5-oxaspiro[3.5]nonan-3-yl]amino]ethenyl]-2-methoxyaniline

3-[(E)-2-[amino-[(3R,4R)-5-oxaspiro[3.5]nonan-3-yl]amino]ethenyl]-2-methoxyaniline (PubChem CID 174199425) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-[(E)-2-[amino-[(3R,4R)-5-oxaspiro[3.5]nonan-3-yl]amino]ethenyl]-2-methoxyaniline.

Molecular Properties

Compound Name3-[(E)-2-[amino-[(3R,4R)-5-oxaspiro[3.5]nonan-3-yl]amino]ethenyl]-2-methoxyaniline
PubChem CID174199425
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name3-[(E)-2-[amino-[(3R,4R)-5-oxaspiro[3.5]nonan-3-yl]amino]ethenyl]-2-methoxyaniline
SMILESCOc1c(N)cccc1/C=C/N(N)[C@@H]1CC[C@]12CCCCO2
InChIInChI=1S/C17H25N3O2/c1-21-16-13(5-4-6-14(16)18)8-11-20(19)15-7-10-17(15)9-2-3-12-22-17/h4-6,8,11,15H,2-3,7,9-10,12,18-19H2,1H3/b11-8+/t15-,17-/m1/s1
InChIKeyMPVDPADOQPSZMA-BQWPMLRZSA-N
XLogP2.53
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[amino-[(3R,4R)-5-oxaspiro[3.5]nonan-3-yl]amino]ethenyl]-2-methoxyaniline?
The IUPAC name of 3-[(E)-2-[amino-[(3R,4R)-5-oxaspiro[3.5]nonan-3-yl]amino]ethenyl]-2-methoxyaniline (CID 174199425) is 3-[(E)-2-[amino-[(3R,4R)-5-oxaspiro[3.5]nonan-3-yl]amino]ethenyl]-2-methoxyaniline.
What is the SMILES notation for 3-[(E)-2-[amino-[(3R,4R)-5-oxaspiro[3.5]nonan-3-yl]amino]ethenyl]-2-methoxyaniline?
The canonical SMILES for 3-[(E)-2-[amino-[(3R,4R)-5-oxaspiro[3.5]nonan-3-yl]amino]ethenyl]-2-methoxyaniline is COc1c(N)cccc1/C=C/N(N)[C@@H]1CC[C@]12CCCCO2.
What is the InChIKey of 3-[(E)-2-[amino-[(3R,4R)-5-oxaspiro[3.5]nonan-3-yl]amino]ethenyl]-2-methoxyaniline?
The InChIKey is MPVDPADOQPSZMA-BQWPMLRZSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-21-16-13(5-4-6-14(16)18)8-11-20(19)15-7-10-17(15)9-2-3-12-22-17/h4-6,8,11,15H,2-3,7,9-10,12,18-19H2,1H3/b11-8+/t15-,17-/m1/s1.
What are the key properties of 3-[(E)-2-[amino-[(3R,4R)-5-oxaspiro[3.5]nonan-3-yl]amino]ethenyl]-2-methoxyaniline?
3-[(E)-2-[amino-[(3R,4R)-5-oxaspiro[3.5]nonan-3-yl]amino]ethenyl]-2-methoxyaniline has a molecular weight of 303.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[amino-[(3R,4R)-5-oxaspiro[3.5]nonan-3-yl]amino]ethenyl]-2-methoxyaniline is sourced from PubChem (CID 174199425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).