(3R)-3-(1-iodopropyl)-1,6-dimethylazepane

C11H22IN — CID 175613384

IUPAC(3R)-3-(1-iodopropyl)-1,6-dimethylazepane
SMILESCCC(I)[C@@H]1CCC(C)CN(C)C1
InChIInChI=1S/C11H22IN/c1-4-11(12)10-6-5-9(2)7-13(3)8-10/h9-11H,4-8H2,1-3H3/t9?,10-,11?/m1/s1
InChIKeyDTPOZVDPZCWONO-HSOILSAZSA-N
MW295.21 g/mol
LogP3.18
Rot. Bonds2

About (3R)-3-(1-iodopropyl)-1,6-dimethylazepane

(3R)-3-(1-iodopropyl)-1,6-dimethylazepane (PubChem CID 175613384) has the molecular formula C11H22IN and a molecular weight of 295.21 g/mol. Its IUPAC name is (3R)-3-(1-iodopropyl)-1,6-dimethylazepane.

Molecular Properties

Compound Name(3R)-3-(1-iodopropyl)-1,6-dimethylazepane
PubChem CID175613384
Molecular FormulaC11H22IN
Molecular Weight295.21 g/mol
Exact Mass295.08
IUPAC Name(3R)-3-(1-iodopropyl)-1,6-dimethylazepane
SMILESCCC(I)[C@@H]1CCC(C)CN(C)C1
InChIInChI=1S/C11H22IN/c1-4-11(12)10-6-5-9(2)7-13(3)8-10/h9-11H,4-8H2,1-3H3/t9?,10-,11?/m1/s1
InChIKeyDTPOZVDPZCWONO-HSOILSAZSA-N
XLogP3.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-iodopropyl)-1,6-dimethylazepane?
The IUPAC name of (3R)-3-(1-iodopropyl)-1,6-dimethylazepane (CID 175613384) is (3R)-3-(1-iodopropyl)-1,6-dimethylazepane.
What is the SMILES notation for (3R)-3-(1-iodopropyl)-1,6-dimethylazepane?
The canonical SMILES for (3R)-3-(1-iodopropyl)-1,6-dimethylazepane is CCC(I)[C@@H]1CCC(C)CN(C)C1.
What is the InChIKey of (3R)-3-(1-iodopropyl)-1,6-dimethylazepane?
The InChIKey is DTPOZVDPZCWONO-HSOILSAZSA-N. The full InChI is InChI=1S/C11H22IN/c1-4-11(12)10-6-5-9(2)7-13(3)8-10/h9-11H,4-8H2,1-3H3/t9?,10-,11?/m1/s1.
What are the key properties of (3R)-3-(1-iodopropyl)-1,6-dimethylazepane?
(3R)-3-(1-iodopropyl)-1,6-dimethylazepane has a molecular weight of 295.21 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-iodopropyl)-1,6-dimethylazepane is sourced from PubChem (CID 175613384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).