[4-(iodoamino)cyclohexyl] 3-(dimethylamino)propanoate

C11H21IN2O2 — CID 88963434

IUPAC[4-(iodoamino)cyclohexyl] 3-(dimethylamino)propanoate
SMILESCN(C)CCC(=O)OC1CCC(NI)CC1
InChIInChI=1S/C11H21IN2O2/c1-14(2)8-7-11(15)16-10-5-3-9(13-12)4-6-10/h9-10,13H,3-8H2,1-2H3
InChIKeyWASKETIYUBKRGB-UHFFFAOYSA-N
MW340.21 g/mol
LogP1.73
Rot. Bonds5

About [4-(iodoamino)cyclohexyl] 3-(dimethylamino)propanoate

[4-(iodoamino)cyclohexyl] 3-(dimethylamino)propanoate (PubChem CID 88963434) has the molecular formula C11H21IN2O2 and a molecular weight of 340.21 g/mol. Its IUPAC name is [4-(iodoamino)cyclohexyl] 3-(dimethylamino)propanoate.

Molecular Properties

Compound Name[4-(iodoamino)cyclohexyl] 3-(dimethylamino)propanoate
PubChem CID88963434
Molecular FormulaC11H21IN2O2
Molecular Weight340.21 g/mol
Exact Mass340.06
IUPAC Name[4-(iodoamino)cyclohexyl] 3-(dimethylamino)propanoate
SMILESCN(C)CCC(=O)OC1CCC(NI)CC1
InChIInChI=1S/C11H21IN2O2/c1-14(2)8-7-11(15)16-10-5-3-9(13-12)4-6-10/h9-10,13H,3-8H2,1-2H3
InChIKeyWASKETIYUBKRGB-UHFFFAOYSA-N
XLogP1.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(iodoamino)cyclohexyl] 3-(dimethylamino)propanoate?
The IUPAC name of [4-(iodoamino)cyclohexyl] 3-(dimethylamino)propanoate (CID 88963434) is [4-(iodoamino)cyclohexyl] 3-(dimethylamino)propanoate.
What is the SMILES notation for [4-(iodoamino)cyclohexyl] 3-(dimethylamino)propanoate?
The canonical SMILES for [4-(iodoamino)cyclohexyl] 3-(dimethylamino)propanoate is CN(C)CCC(=O)OC1CCC(NI)CC1.
What is the InChIKey of [4-(iodoamino)cyclohexyl] 3-(dimethylamino)propanoate?
The InChIKey is WASKETIYUBKRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21IN2O2/c1-14(2)8-7-11(15)16-10-5-3-9(13-12)4-6-10/h9-10,13H,3-8H2,1-2H3.
What are the key properties of [4-(iodoamino)cyclohexyl] 3-(dimethylamino)propanoate?
[4-(iodoamino)cyclohexyl] 3-(dimethylamino)propanoate has a molecular weight of 340.21 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(iodoamino)cyclohexyl] 3-(dimethylamino)propanoate is sourced from PubChem (CID 88963434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).