N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline

C18H18INO2 — CID 3501164

IUPACN-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline
SMILESC#CCOc1c(I)cc(CNc2ccccc2)cc1OCC
InChIInChI=1S/C18H18INO2/c1-3-10-22-18-16(19)11-14(12-17(18)21-4-2)13-20-15-8-6-5-7-9-15/h1,5-9,11-12,20H,4,10,13H2,2H3
InChIKeyBGKOBDCOINGHBB-UHFFFAOYSA-N
MW407.25 g/mol
LogP4.31
Rot. Bonds7

About N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline

N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline (PubChem CID 3501164) has the molecular formula C18H18INO2 and a molecular weight of 407.25 g/mol. Its IUPAC name is N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline.

Molecular Properties

Compound NameN-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline
PubChem CID3501164
Molecular FormulaC18H18INO2
Molecular Weight407.25 g/mol
Exact Mass407.04
IUPAC NameN-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline
SMILESC#CCOc1c(I)cc(CNc2ccccc2)cc1OCC
InChIInChI=1S/C18H18INO2/c1-3-10-22-18-16(19)11-14(12-17(18)21-4-2)13-20-15-8-6-5-7-9-15/h1,5-9,11-12,20H,4,10,13H2,2H3
InChIKeyBGKOBDCOINGHBB-UHFFFAOYSA-N
XLogP4.31
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126125775
N-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 126127038
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126122095
4-fluoro-N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
CID 126208745
N-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methyl]-4-phenoxyaniline
CID 126128627
N-[(3,4-diethoxy-5-iodophenyl)methyl]-4-methoxyaniline
CID 126119618
N-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126119182
N-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]aniline
CID 126124848
N-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126119758
3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methyl]aniline
CID 126373585
N-[(3-ethoxy-5-iodo-4-propoxyphenyl)methyl]-4-fluoroaniline
CID 126207922
N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methyl]-4-phenoxyaniline
CID 126122837

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline?
The IUPAC name of N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline (CID 3501164) is N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline.
What is the SMILES notation for N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline?
The canonical SMILES for N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline is C#CCOc1c(I)cc(CNc2ccccc2)cc1OCC.
What is the InChIKey of N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline?
The InChIKey is BGKOBDCOINGHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18INO2/c1-3-10-22-18-16(19)11-14(12-17(18)21-4-2)13-20-15-8-6-5-7-9-15/h1,5-9,11-12,20H,4,10,13H2,2H3.
What are the key properties of N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline?
N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline has a molecular weight of 407.25 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methyl]aniline is sourced from PubChem (CID 3501164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).