3-iodo-N-(2-methoxypropyl)-4-methylaniline

C11H16INO — CID 126975577

IUPAC3-iodo-N-(2-methoxypropyl)-4-methylaniline
SMILESCOC(C)CNc1ccc(C)c(I)c1
InChIInChI=1S/C11H16INO/c1-8-4-5-10(6-11(8)12)13-7-9(2)14-3/h4-6,9,13H,7H2,1-3H3
InChIKeyUQAPEWYFEMQUAG-UHFFFAOYSA-N
MW305.16 g/mol
LogP3.05
Rot. Bonds4

About 3-iodo-N-(2-methoxypropyl)-4-methylaniline

3-iodo-N-(2-methoxypropyl)-4-methylaniline (PubChem CID 126975577) has the molecular formula C11H16INO and a molecular weight of 305.16 g/mol. Its IUPAC name is 3-iodo-N-(2-methoxypropyl)-4-methylaniline.

Molecular Properties

Compound Name3-iodo-N-(2-methoxypropyl)-4-methylaniline
PubChem CID126975577
Molecular FormulaC11H16INO
Molecular Weight305.16 g/mol
Exact Mass305.03
IUPAC Name3-iodo-N-(2-methoxypropyl)-4-methylaniline
SMILESCOC(C)CNc1ccc(C)c(I)c1
InChIInChI=1S/C11H16INO/c1-8-4-5-10(6-11(8)12)13-7-9(2)14-3/h4-6,9,13H,7H2,1-3H3
InChIKeyUQAPEWYFEMQUAG-UHFFFAOYSA-N
XLogP3.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-(2-methoxypropyl)-4-methylaniline?
The IUPAC name of 3-iodo-N-(2-methoxypropyl)-4-methylaniline (CID 126975577) is 3-iodo-N-(2-methoxypropyl)-4-methylaniline.
What is the SMILES notation for 3-iodo-N-(2-methoxypropyl)-4-methylaniline?
The canonical SMILES for 3-iodo-N-(2-methoxypropyl)-4-methylaniline is COC(C)CNc1ccc(C)c(I)c1.
What is the InChIKey of 3-iodo-N-(2-methoxypropyl)-4-methylaniline?
The InChIKey is UQAPEWYFEMQUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16INO/c1-8-4-5-10(6-11(8)12)13-7-9(2)14-3/h4-6,9,13H,7H2,1-3H3.
What are the key properties of 3-iodo-N-(2-methoxypropyl)-4-methylaniline?
3-iodo-N-(2-methoxypropyl)-4-methylaniline has a molecular weight of 305.16 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-(2-methoxypropyl)-4-methylaniline is sourced from PubChem (CID 126975577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).