1-(1-butylimidazol-4-yl)-N-iodo-N-propoxymethanamine

C11H20IN3O — CID 126550448

IUPAC1-(1-butylimidazol-4-yl)-N-iodo-N-propoxymethanamine
SMILESCCCCn1cnc(CN(I)OCCC)c1
InChIInChI=1S/C11H20IN3O/c1-3-5-6-14-8-11(13-10-14)9-15(12)16-7-4-2/h8,10H,3-7,9H2,1-2H3
InChIKeyCMKXUXWJRZGTPA-UHFFFAOYSA-N
MW337.21 g/mol
LogP3.18
Rot. Bonds8

About 1-(1-butylimidazol-4-yl)-N-iodo-N-propoxymethanamine

1-(1-butylimidazol-4-yl)-N-iodo-N-propoxymethanamine (PubChem CID 126550448) has the molecular formula C11H20IN3O and a molecular weight of 337.21 g/mol. Its IUPAC name is 1-(1-butylimidazol-4-yl)-N-iodo-N-propoxymethanamine.

Molecular Properties

Compound Name1-(1-butylimidazol-4-yl)-N-iodo-N-propoxymethanamine
PubChem CID126550448
Molecular FormulaC11H20IN3O
Molecular Weight337.21 g/mol
Exact Mass337.07
IUPAC Name1-(1-butylimidazol-4-yl)-N-iodo-N-propoxymethanamine
SMILESCCCCn1cnc(CN(I)OCCC)c1
InChIInChI=1S/C11H20IN3O/c1-3-5-6-14-8-11(13-10-14)9-15(12)16-7-4-2/h8,10H,3-7,9H2,1-2H3
InChIKeyCMKXUXWJRZGTPA-UHFFFAOYSA-N
XLogP3.18
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 71716729
CID 71716729
CID 9615342
CID 9615342
CID 426631
CID 426631
CID 529330
CID 529330
CID 28063992
CID 28063992
CID 82467725
CID 82467725
CID 44283393
CID 44283393
CID 44283875
CID 44283875
CID 529337
CID 529337
CID 529339
CID 529339
CID 13161797
CID 13161797
CID 23405641
CID 23405641

Frequently Asked Questions

What is the IUPAC name of 1-(1-butylimidazol-4-yl)-N-iodo-N-propoxymethanamine?
The IUPAC name of 1-(1-butylimidazol-4-yl)-N-iodo-N-propoxymethanamine (CID 126550448) is 1-(1-butylimidazol-4-yl)-N-iodo-N-propoxymethanamine.
What is the SMILES notation for 1-(1-butylimidazol-4-yl)-N-iodo-N-propoxymethanamine?
The canonical SMILES for 1-(1-butylimidazol-4-yl)-N-iodo-N-propoxymethanamine is CCCCn1cnc(CN(I)OCCC)c1.
What is the InChIKey of 1-(1-butylimidazol-4-yl)-N-iodo-N-propoxymethanamine?
The InChIKey is CMKXUXWJRZGTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20IN3O/c1-3-5-6-14-8-11(13-10-14)9-15(12)16-7-4-2/h8,10H,3-7,9H2,1-2H3.
What are the key properties of 1-(1-butylimidazol-4-yl)-N-iodo-N-propoxymethanamine?
1-(1-butylimidazol-4-yl)-N-iodo-N-propoxymethanamine has a molecular weight of 337.21 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butylimidazol-4-yl)-N-iodo-N-propoxymethanamine is sourced from PubChem (CID 126550448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).