3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile

C16H15IN2O2 — CID 62937641

IUPAC3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile
SMILESN#Cc1cc(N)c(OCCCOc2ccccc2)c(I)c1
InChIInChI=1S/C16H15IN2O2/c17-14-9-12(11-18)10-15(19)16(14)21-8-4-7-20-13-5-2-1-3-6-13/h1-3,5-6,9-10H,4,7-8,19H2
InChIKeySXHHVTDHQXWLNB-UHFFFAOYSA-N
MW394.21 g/mol
LogP3.59
Rot. Bonds6

About 3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile

3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile (PubChem CID 62937641) has the molecular formula C16H15IN2O2 and a molecular weight of 394.21 g/mol. Its IUPAC name is 3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile.

Molecular Properties

Compound Name3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile
PubChem CID62937641
Molecular FormulaC16H15IN2O2
Molecular Weight394.21 g/mol
Exact Mass394.02
IUPAC Name3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile
SMILESN#Cc1cc(N)c(OCCCOc2ccccc2)c(I)c1
InChIInChI=1S/C16H15IN2O2/c17-14-9-12(11-18)10-15(19)16(14)21-8-4-7-20-13-5-2-1-3-6-13/h1-3,5-6,9-10H,4,7-8,19H2
InChIKeySXHHVTDHQXWLNB-UHFFFAOYSA-N
XLogP3.59
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(2-methoxyethoxy)propoxy]benzonitrile
CID 103408891
3-(2-amino-4-cyano-6-iodophenoxy)propanoic acid
CID 63950297
3-amino-5-iodo-4-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177319
3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile
CID 65094163
3-amino-5-iodo-4-pent-3-ynoxybenzonitrile
CID 104803947
3-amino-5-iodo-4-(2-propylsulfonylethoxy)benzonitrile
CID 106721677
3-amino-5-iodo-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile
CID 102999353
3-amino-5-iodo-4-[(3-methyl-2-pyridinyl)methoxy]benzonitrile
CID 112649781
3-[2-(2,4,6-triiodophenoxy)ethoxy]benzonitrile
CID 63514562
3-amino-4-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile
CID 103046241
3-amino-4-[(4-chloro-3-fluorophenyl)methoxy]-5-iodobenzonitrile
CID 107878022
3-iodo-5-methoxy-4-(2-phenylethoxy)benzonitrile
CID 2229018

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile?
The IUPAC name of 3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile (CID 62937641) is 3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile.
What is the SMILES notation for 3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile?
The canonical SMILES for 3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile is N#Cc1cc(N)c(OCCCOc2ccccc2)c(I)c1.
What is the InChIKey of 3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile?
The InChIKey is SXHHVTDHQXWLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2O2/c17-14-9-12(11-18)10-15(19)16(14)21-8-4-7-20-13-5-2-1-3-6-13/h1-3,5-6,9-10H,4,7-8,19H2.
What are the key properties of 3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile?
3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile has a molecular weight of 394.21 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile is sourced from PubChem (CID 62937641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).