3-iodo-N-[2-(4-methoxyphenoxy)ethyl]propan-1-amine

C12H18INO2 — CID 114503775

IUPAC3-iodo-N-[2-(4-methoxyphenoxy)ethyl]propan-1-amine
SMILESCOc1ccc(OCCNCCCI)cc1
InChIInChI=1S/C12H18INO2/c1-15-11-3-5-12(6-4-11)16-10-9-14-8-2-7-13/h3-6,14H,2,7-10H2,1H3
InChIKeyTYLUDRQFUBDDAA-UHFFFAOYSA-N
MW335.19 g/mol
LogP2.49
Rot. Bonds8

About 3-iodo-N-[2-(4-methoxyphenoxy)ethyl]propan-1-amine

3-iodo-N-[2-(4-methoxyphenoxy)ethyl]propan-1-amine (PubChem CID 114503775) has the molecular formula C12H18INO2 and a molecular weight of 335.19 g/mol. Its IUPAC name is 3-iodo-N-[2-(4-methoxyphenoxy)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-iodo-N-[2-(4-methoxyphenoxy)ethyl]propan-1-amine
PubChem CID114503775
Molecular FormulaC12H18INO2
Molecular Weight335.19 g/mol
Exact Mass335.04
IUPAC Name3-iodo-N-[2-(4-methoxyphenoxy)ethyl]propan-1-amine
SMILESCOc1ccc(OCCNCCCI)cc1
InChIInChI=1S/C12H18INO2/c1-15-11-3-5-12(6-4-11)16-10-9-14-8-2-7-13/h3-6,14H,2,7-10H2,1H3
InChIKeyTYLUDRQFUBDDAA-UHFFFAOYSA-N
XLogP2.49
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-3-(4-methoxyphenoxy)propan-1-amine
CID 60683313
N-[2-(4-methoxyphenoxy)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 55024417
N'-[2-(4-methoxyphenoxy)ethyl]hexane-1,6-diamine
CID 83960627
N-[2-(4-methoxyphenoxy)ethyl]-7-methyloctan-1-amine
CID 103604960
4-(4-methoxyphenoxy)-N-propylbutan-1-amine
CID 55077097
N-[2-(4-methoxyphenoxy)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 60686611
N-butyl-5-(4-methoxyphenoxy)pentan-1-amine
CID 2248889
5-(4-methoxyphenoxy)-N-propylpentan-1-amine
CID 55077240
N-[2-(2-ethoxyphenoxy)ethyl]-3-(4-methoxyphenoxy)propan-1-amine;hydrochloride
CID 18793164
2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 39388259
N'-[2-[2-(4-methoxyphenoxy)ethoxy]ethyl]ethane-1,2-diamine
CID 2280947
3-(4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 60683339

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[2-(4-methoxyphenoxy)ethyl]propan-1-amine?
The IUPAC name of 3-iodo-N-[2-(4-methoxyphenoxy)ethyl]propan-1-amine (CID 114503775) is 3-iodo-N-[2-(4-methoxyphenoxy)ethyl]propan-1-amine.
What is the SMILES notation for 3-iodo-N-[2-(4-methoxyphenoxy)ethyl]propan-1-amine?
The canonical SMILES for 3-iodo-N-[2-(4-methoxyphenoxy)ethyl]propan-1-amine is COc1ccc(OCCNCCCI)cc1.
What is the InChIKey of 3-iodo-N-[2-(4-methoxyphenoxy)ethyl]propan-1-amine?
The InChIKey is TYLUDRQFUBDDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18INO2/c1-15-11-3-5-12(6-4-11)16-10-9-14-8-2-7-13/h3-6,14H,2,7-10H2,1H3.
What are the key properties of 3-iodo-N-[2-(4-methoxyphenoxy)ethyl]propan-1-amine?
3-iodo-N-[2-(4-methoxyphenoxy)ethyl]propan-1-amine has a molecular weight of 335.19 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[2-(4-methoxyphenoxy)ethyl]propan-1-amine is sourced from PubChem (CID 114503775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).