3-[(2-amino-4-iodoanilino)methyl]-2-methyloxolan-3-ol

C12H17IN2O2 — CID 114143311

IUPAC3-[(2-amino-4-iodoanilino)methyl]-2-methyloxolan-3-ol
SMILESCC1OCCC1(O)CNc1ccc(I)cc1N
InChIInChI=1S/C12H17IN2O2/c1-8-12(16,4-5-17-8)7-15-11-3-2-9(13)6-10(11)14/h2-3,6,8,15-16H,4-5,7,14H2,1H3
InChIKeyVDCCAWDQEBYFGR-UHFFFAOYSA-N
MW348.18 g/mol
LogP1.83
Rot. Bonds3

About 3-[(2-amino-4-iodoanilino)methyl]-2-methyloxolan-3-ol

3-[(2-amino-4-iodoanilino)methyl]-2-methyloxolan-3-ol (PubChem CID 114143311) has the molecular formula C12H17IN2O2 and a molecular weight of 348.18 g/mol. Its IUPAC name is 3-[(2-amino-4-iodoanilino)methyl]-2-methyloxolan-3-ol.

Molecular Properties

Compound Name3-[(2-amino-4-iodoanilino)methyl]-2-methyloxolan-3-ol
PubChem CID114143311
Molecular FormulaC12H17IN2O2
Molecular Weight348.18 g/mol
Exact Mass348.03
IUPAC Name3-[(2-amino-4-iodoanilino)methyl]-2-methyloxolan-3-ol
SMILESCC1OCCC1(O)CNc1ccc(I)cc1N
InChIInChI=1S/C12H17IN2O2/c1-8-12(16,4-5-17-8)7-15-11-3-2-9(13)6-10(11)14/h2-3,6,8,15-16H,4-5,7,14H2,1H3
InChIKeyVDCCAWDQEBYFGR-UHFFFAOYSA-N
XLogP1.83
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-iodoanilino)methyl]-2-methyloxolan-3-ol?
The IUPAC name of 3-[(2-amino-4-iodoanilino)methyl]-2-methyloxolan-3-ol (CID 114143311) is 3-[(2-amino-4-iodoanilino)methyl]-2-methyloxolan-3-ol.
What is the SMILES notation for 3-[(2-amino-4-iodoanilino)methyl]-2-methyloxolan-3-ol?
The canonical SMILES for 3-[(2-amino-4-iodoanilino)methyl]-2-methyloxolan-3-ol is CC1OCCC1(O)CNc1ccc(I)cc1N.
What is the InChIKey of 3-[(2-amino-4-iodoanilino)methyl]-2-methyloxolan-3-ol?
The InChIKey is VDCCAWDQEBYFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O2/c1-8-12(16,4-5-17-8)7-15-11-3-2-9(13)6-10(11)14/h2-3,6,8,15-16H,4-5,7,14H2,1H3.
What are the key properties of 3-[(2-amino-4-iodoanilino)methyl]-2-methyloxolan-3-ol?
3-[(2-amino-4-iodoanilino)methyl]-2-methyloxolan-3-ol has a molecular weight of 348.18 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-iodoanilino)methyl]-2-methyloxolan-3-ol is sourced from PubChem (CID 114143311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).