N-[(4-iodophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine

C13H18INO — CID 114467379

IUPACN-[(4-iodophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
SMILESC=C(C)COCCNCc1ccc(I)cc1
InChIInChI=1S/C13H18INO/c1-11(2)10-16-8-7-15-9-12-3-5-13(14)6-4-12/h3-6,15H,1,7-10H2,2H3
InChIKeyFMISPJVLVCFWEN-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.97
Rot. Bonds7

About N-[(4-iodophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine

N-[(4-iodophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine (PubChem CID 114467379) has the molecular formula C13H18INO and a molecular weight of 331.20 g/mol. Its IUPAC name is N-[(4-iodophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine.

Molecular Properties

Compound NameN-[(4-iodophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
PubChem CID114467379
Molecular FormulaC13H18INO
Molecular Weight331.20 g/mol
Exact Mass331.04
IUPAC NameN-[(4-iodophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
SMILESC=C(C)COCCNCc1ccc(I)cc1
InChIInChI=1S/C13H18INO/c1-11(2)10-16-8-7-15-9-12-3-5-13(14)6-4-12/h3-6,15H,1,7-10H2,2H3
InChIKeyFMISPJVLVCFWEN-UHFFFAOYSA-N
XLogP2.97
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 ≤ 52.97
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

4-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]benzamide
CID 113258300
N-[(2,6-dimethylphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 115897877
2,6-dimethoxy-4-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]phenol
CID 114466035
2-(2-methylprop-2-enoxy)-N-(pyrimidin-2-ylmethyl)ethanamine
CID 114467087
N-[(3-ethoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 113258303
N-[(4-bromo-3-nitrophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 115699272
N-[(5-fluoro-3-pyridinyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 104953835
N-[(5-ethylfuran-2-yl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 115699316
3-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]benzene-1,2-diol
CID 113357946
3-chloro-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]phenol
CID 115699232
4-(acetamidomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]benzamide
CID 115699892
2-(2-methylprop-2-enoxy)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
CID 114465996

Frequently Asked Questions

What is the IUPAC name of N-[(4-iodophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine?
The IUPAC name of N-[(4-iodophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine (CID 114467379) is N-[(4-iodophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine.
What is the SMILES notation for N-[(4-iodophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine?
The canonical SMILES for N-[(4-iodophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine is C=C(C)COCCNCc1ccc(I)cc1.
What is the InChIKey of N-[(4-iodophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine?
The InChIKey is FMISPJVLVCFWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO/c1-11(2)10-16-8-7-15-9-12-3-5-13(14)6-4-12/h3-6,15H,1,7-10H2,2H3.
What are the key properties of N-[(4-iodophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine?
N-[(4-iodophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine has a molecular weight of 331.20 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-iodophenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine is sourced from PubChem (CID 114467379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).