3-[(aminoiodanuidylmethylamino)methyl]pentan-3-ol

C7H18IN2O- — CID 163542665

IUPAC3-[(aminoiodanuidylmethylamino)methyl]pentan-3-ol
SMILESCCC(O)(CC)CNC[I-]N
InChIInChI=1S/C7H18IN2O/c1-3-7(11,4-2)5-10-6-8-9/h10-11H,3-6,9H2,1-2H3/q-1
InChIKeyMAPAJRUVFSKTPA-UHFFFAOYSA-N
MW273.14 g/mol
LogP-2.95
Rot. Bonds6

About 3-[(aminoiodanuidylmethylamino)methyl]pentan-3-ol

3-[(aminoiodanuidylmethylamino)methyl]pentan-3-ol (PubChem CID 163542665) has the molecular formula C7H18IN2O- and a molecular weight of 273.14 g/mol. Its IUPAC name is 3-[(aminoiodanuidylmethylamino)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(aminoiodanuidylmethylamino)methyl]pentan-3-ol
PubChem CID163542665
Molecular FormulaC7H18IN2O-
Molecular Weight273.14 g/mol
Exact Mass273.05
IUPAC Name3-[(aminoiodanuidylmethylamino)methyl]pentan-3-ol
SMILESCCC(O)(CC)CNC[I-]N
InChIInChI=1S/C7H18IN2O/c1-3-7(11,4-2)5-10-6-8-9/h10-11H,3-6,9H2,1-2H3/q-1
InChIKeyMAPAJRUVFSKTPA-UHFFFAOYSA-N
XLogP-2.95
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.14
LogP ≤ 5-2.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(aminoiodanuidylmethylamino)methyl]pentan-3-ol?
The IUPAC name of 3-[(aminoiodanuidylmethylamino)methyl]pentan-3-ol (CID 163542665) is 3-[(aminoiodanuidylmethylamino)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(aminoiodanuidylmethylamino)methyl]pentan-3-ol?
The canonical SMILES for 3-[(aminoiodanuidylmethylamino)methyl]pentan-3-ol is CCC(O)(CC)CNC[I-]N.
What is the InChIKey of 3-[(aminoiodanuidylmethylamino)methyl]pentan-3-ol?
The InChIKey is MAPAJRUVFSKTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18IN2O/c1-3-7(11,4-2)5-10-6-8-9/h10-11H,3-6,9H2,1-2H3/q-1.
What are the key properties of 3-[(aminoiodanuidylmethylamino)methyl]pentan-3-ol?
3-[(aminoiodanuidylmethylamino)methyl]pentan-3-ol has a molecular weight of 273.14 g/mol, XLogP of -2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(aminoiodanuidylmethylamino)methyl]pentan-3-ol is sourced from PubChem (CID 163542665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).