3-amino-5-iodo-4-[3-(2-methoxyethoxy)propoxy]benzonitrile

C13H17IN2O3 — CID 103408891

IUPAC3-amino-5-iodo-4-[3-(2-methoxyethoxy)propoxy]benzonitrile
SMILESCOCCOCCCOc1c(N)cc(C#N)cc1I
InChIInChI=1S/C13H17IN2O3/c1-17-5-6-18-3-2-4-19-13-11(14)7-10(9-15)8-12(13)16/h7-8H,2-6,16H2,1H3
InChIKeyDFWPPTDEEOFFIT-UHFFFAOYSA-N
MW376.19 g/mol
LogP2.18
Rot. Bonds8

About 3-amino-5-iodo-4-[3-(2-methoxyethoxy)propoxy]benzonitrile

3-amino-5-iodo-4-[3-(2-methoxyethoxy)propoxy]benzonitrile (PubChem CID 103408891) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is 3-amino-5-iodo-4-[3-(2-methoxyethoxy)propoxy]benzonitrile.

Molecular Properties

Compound Name3-amino-5-iodo-4-[3-(2-methoxyethoxy)propoxy]benzonitrile
PubChem CID103408891
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC Name3-amino-5-iodo-4-[3-(2-methoxyethoxy)propoxy]benzonitrile
SMILESCOCCOCCCOc1c(N)cc(C#N)cc1I
InChIInChI=1S/C13H17IN2O3/c1-17-5-6-18-3-2-4-19-13-11(14)7-10(9-15)8-12(13)16/h7-8H,2-6,16H2,1H3
InChIKeyDFWPPTDEEOFFIT-UHFFFAOYSA-N
XLogP2.18
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-iodo-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177319
3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile
CID 62937641
3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile
CID 65094163
3-amino-5-iodo-4-pent-3-ynoxybenzonitrile
CID 104803947
3-(2-amino-4-cyano-6-iodophenoxy)propanoic acid
CID 63950297
3-amino-5-iodo-4-(2-propylsulfonylethoxy)benzonitrile
CID 106721677
5-amino-6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pyridine-3-carbonitrile
CID 103469800
3-amino-5-iodo-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile
CID 102999353
3,5-diiodo-4-(octoxymethoxy)benzonitrile
CID 154212116
3-bromo-5-fluoro-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103408888
3-amino-5-iodo-4-[(3-methyl-2-pyridinyl)methoxy]benzonitrile
CID 112649781
5-amino-6-[2-(2-methoxyethoxy)ethylamino]pyridine-3-carbonitrile
CID 103468093

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-iodo-4-[3-(2-methoxyethoxy)propoxy]benzonitrile?
The IUPAC name of 3-amino-5-iodo-4-[3-(2-methoxyethoxy)propoxy]benzonitrile (CID 103408891) is 3-amino-5-iodo-4-[3-(2-methoxyethoxy)propoxy]benzonitrile.
What is the SMILES notation for 3-amino-5-iodo-4-[3-(2-methoxyethoxy)propoxy]benzonitrile?
The canonical SMILES for 3-amino-5-iodo-4-[3-(2-methoxyethoxy)propoxy]benzonitrile is COCCOCCCOc1c(N)cc(C#N)cc1I.
What is the InChIKey of 3-amino-5-iodo-4-[3-(2-methoxyethoxy)propoxy]benzonitrile?
The InChIKey is DFWPPTDEEOFFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O3/c1-17-5-6-18-3-2-4-19-13-11(14)7-10(9-15)8-12(13)16/h7-8H,2-6,16H2,1H3.
What are the key properties of 3-amino-5-iodo-4-[3-(2-methoxyethoxy)propoxy]benzonitrile?
3-amino-5-iodo-4-[3-(2-methoxyethoxy)propoxy]benzonitrile has a molecular weight of 376.19 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-iodo-4-[3-(2-methoxyethoxy)propoxy]benzonitrile is sourced from PubChem (CID 103408891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).