2-[(3-iodophenoxy)methyl]-N-propylprop-2-en-1-amine

C13H18INO — CID 103066884

IUPAC2-[(3-iodophenoxy)methyl]-N-propylprop-2-en-1-amine
SMILESC=C(CNCCC)COc1cccc(I)c1
InChIInChI=1S/C13H18INO/c1-3-7-15-9-11(2)10-16-13-6-4-5-12(14)8-13/h4-6,8,15H,2-3,7,9-10H2,1H3
InChIKeyLOFAXNGHAGKJKY-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.23
Rot. Bonds7

About 2-[(3-iodophenoxy)methyl]-N-propylprop-2-en-1-amine

2-[(3-iodophenoxy)methyl]-N-propylprop-2-en-1-amine (PubChem CID 103066884) has the molecular formula C13H18INO and a molecular weight of 331.20 g/mol. Its IUPAC name is 2-[(3-iodophenoxy)methyl]-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name2-[(3-iodophenoxy)methyl]-N-propylprop-2-en-1-amine
PubChem CID103066884
Molecular FormulaC13H18INO
Molecular Weight331.20 g/mol
Exact Mass331.04
IUPAC Name2-[(3-iodophenoxy)methyl]-N-propylprop-2-en-1-amine
SMILESC=C(CNCCC)COc1cccc(I)c1
InChIInChI=1S/C13H18INO/c1-3-7-15-9-11(2)10-16-13-6-4-5-12(14)8-13/h4-6,8,15H,2-3,7,9-10H2,1H3
InChIKeyLOFAXNGHAGKJKY-UHFFFAOYSA-N
XLogP3.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-iodophenoxy)-N-propylacetamide
CID 60626728
N-ethyl-2-[(3-methoxyphenoxy)methyl]prop-2-en-1-amine
CID 103066550
2-[(3,4-dimethylphenoxy)methyl]-N-ethylprop-2-en-1-amine
CID 103066619
N-ethyl-2-(3-iodophenoxy)acetamide
CID 35964603
N-[[5-[(3-iodophenoxy)methyl]furan-2-yl]methyl]propan-1-amine
CID 55077107
2-[(3-ethylphenoxy)methyl]-N-methylprop-2-en-1-amine
CID 103066426
N-tert-butyl-2-[(3-ethoxyphenoxy)methyl]prop-2-en-1-amine
CID 103067187
2-[(3-fluorophenoxy)methyl]-N-methylprop-2-en-1-amine
CID 103066700
N-ethyl-3-(3-iodophenoxy)-2-methylpropan-1-amine
CID 62486582
2-[(3,4-dichlorophenoxy)methyl]-N-ethylprop-2-en-1-amine
CID 103067070
N-(2-ethoxyphenyl)-2-(3-iodophenoxy)acetamide
CID 7671599
3-(2-methylprop-2-enoxy)-N-propylbenzamide
CID 17133083

Frequently Asked Questions

What is the IUPAC name of 2-[(3-iodophenoxy)methyl]-N-propylprop-2-en-1-amine?
The IUPAC name of 2-[(3-iodophenoxy)methyl]-N-propylprop-2-en-1-amine (CID 103066884) is 2-[(3-iodophenoxy)methyl]-N-propylprop-2-en-1-amine.
What is the SMILES notation for 2-[(3-iodophenoxy)methyl]-N-propylprop-2-en-1-amine?
The canonical SMILES for 2-[(3-iodophenoxy)methyl]-N-propylprop-2-en-1-amine is C=C(CNCCC)COc1cccc(I)c1.
What is the InChIKey of 2-[(3-iodophenoxy)methyl]-N-propylprop-2-en-1-amine?
The InChIKey is LOFAXNGHAGKJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO/c1-3-7-15-9-11(2)10-16-13-6-4-5-12(14)8-13/h4-6,8,15H,2-3,7,9-10H2,1H3.
What are the key properties of 2-[(3-iodophenoxy)methyl]-N-propylprop-2-en-1-amine?
2-[(3-iodophenoxy)methyl]-N-propylprop-2-en-1-amine has a molecular weight of 331.20 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-iodophenoxy)methyl]-N-propylprop-2-en-1-amine is sourced from PubChem (CID 103066884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).