2-iodo-1-methoxy-3-(1-methoxyethyl)-5-methylhexane-1,6-diamine

C11H25IN2O2 — CID 139383075

IUPAC2-iodo-1-methoxy-3-(1-methoxyethyl)-5-methylhexane-1,6-diamine
SMILESCOC(C)C(CC(C)CN)C(I)C(N)OC
InChIInChI=1S/C11H25IN2O2/c1-7(6-13)5-9(8(2)15-3)10(12)11(14)16-4/h7-11H,5-6,13-14H2,1-4H3
InChIKeyDKCASKIUPDYSOR-UHFFFAOYSA-N
MW344.24 g/mol
LogP1.36
Rot. Bonds8

About 2-iodo-1-methoxy-3-(1-methoxyethyl)-5-methylhexane-1,6-diamine

2-iodo-1-methoxy-3-(1-methoxyethyl)-5-methylhexane-1,6-diamine (PubChem CID 139383075) has the molecular formula C11H25IN2O2 and a molecular weight of 344.24 g/mol. Its IUPAC name is 2-iodo-1-methoxy-3-(1-methoxyethyl)-5-methylhexane-1,6-diamine.

Molecular Properties

Compound Name2-iodo-1-methoxy-3-(1-methoxyethyl)-5-methylhexane-1,6-diamine
PubChem CID139383075
Molecular FormulaC11H25IN2O2
Molecular Weight344.24 g/mol
Exact Mass344.10
IUPAC Name2-iodo-1-methoxy-3-(1-methoxyethyl)-5-methylhexane-1,6-diamine
SMILESCOC(C)C(CC(C)CN)C(I)C(N)OC
InChIInChI=1S/C11H25IN2O2/c1-7(6-13)5-9(8(2)15-3)10(12)11(14)16-4/h7-11H,5-6,13-14H2,1-4H3
InChIKeyDKCASKIUPDYSOR-UHFFFAOYSA-N
XLogP1.36
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-methoxy-3-(1-methoxyethyl)-5-methylhexane-1,6-diamine?
The IUPAC name of 2-iodo-1-methoxy-3-(1-methoxyethyl)-5-methylhexane-1,6-diamine (CID 139383075) is 2-iodo-1-methoxy-3-(1-methoxyethyl)-5-methylhexane-1,6-diamine.
What is the SMILES notation for 2-iodo-1-methoxy-3-(1-methoxyethyl)-5-methylhexane-1,6-diamine?
The canonical SMILES for 2-iodo-1-methoxy-3-(1-methoxyethyl)-5-methylhexane-1,6-diamine is COC(C)C(CC(C)CN)C(I)C(N)OC.
What is the InChIKey of 2-iodo-1-methoxy-3-(1-methoxyethyl)-5-methylhexane-1,6-diamine?
The InChIKey is DKCASKIUPDYSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25IN2O2/c1-7(6-13)5-9(8(2)15-3)10(12)11(14)16-4/h7-11H,5-6,13-14H2,1-4H3.
What are the key properties of 2-iodo-1-methoxy-3-(1-methoxyethyl)-5-methylhexane-1,6-diamine?
2-iodo-1-methoxy-3-(1-methoxyethyl)-5-methylhexane-1,6-diamine has a molecular weight of 344.24 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-methoxy-3-(1-methoxyethyl)-5-methylhexane-1,6-diamine is sourced from PubChem (CID 139383075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).