4-[3-(3-methylphenoxy)propylamino]-3-nitrobenzonitrile

C17H17N3O3 — CID 16960803

IUPAC4-[3-(3-methylphenoxy)propylamino]-3-nitrobenzonitrile
SMILESCc1cccc(OCCCNc2ccc(C#N)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O3/c1-13-4-2-5-15(10-13)23-9-3-8-19-16-7-6-14(12-18)11-17(16)20(21)22/h2,4-7,10-11,19H,3,8-9H2,1H3
InChIKeyXNINPFYVZWFSLM-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.66
Rot. Bonds7

About 4-[3-(3-methylphenoxy)propylamino]-3-nitrobenzonitrile

4-[3-(3-methylphenoxy)propylamino]-3-nitrobenzonitrile (PubChem CID 16960803) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-[3-(3-methylphenoxy)propylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[3-(3-methylphenoxy)propylamino]-3-nitrobenzonitrile
PubChem CID16960803
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name4-[3-(3-methylphenoxy)propylamino]-3-nitrobenzonitrile
SMILESCc1cccc(OCCCNc2ccc(C#N)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O3/c1-13-4-2-5-15(10-13)23-9-3-8-19-16-7-6-14(12-18)11-17(16)20(21)22/h2,4-7,10-11,19H,3,8-9H2,1H3
InChIKeyXNINPFYVZWFSLM-UHFFFAOYSA-N
XLogP3.66
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
4-[2-(2,4-dimethylphenoxy)ethylamino]-3-nitrobenzonitrile
CID 34043609
2-methyl-N-[3-(3-methylphenoxy)propyl]-5-nitroaniline
CID 82096153
4-amino-3-[2-(3-methylphenoxy)ethylamino]benzonitrile
CID 104711772
4-(2-butoxyethylamino)-3-nitrobenzonitrile
CID 61175482
4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile
CID 115620462
2-bromo-N-[2-(3-methylphenoxy)ethyl]-4-nitroaniline
CID 63540119
4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzonitrile
CID 38795153
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
4-[3-(3-methylphenoxy)propoxy]benzonitrile
CID 43213922
2-(3-cyanophenoxy)-N-(4-methyl-2-nitrophenyl)acetamide
CID 4789629
4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile
CID 19828933

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylphenoxy)propylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[3-(3-methylphenoxy)propylamino]-3-nitrobenzonitrile (CID 16960803) is 4-[3-(3-methylphenoxy)propylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[3-(3-methylphenoxy)propylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[3-(3-methylphenoxy)propylamino]-3-nitrobenzonitrile is Cc1cccc(OCCCNc2ccc(C#N)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-[3-(3-methylphenoxy)propylamino]-3-nitrobenzonitrile?
The InChIKey is XNINPFYVZWFSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-13-4-2-5-15(10-13)23-9-3-8-19-16-7-6-14(12-18)11-17(16)20(21)22/h2,4-7,10-11,19H,3,8-9H2,1H3.
What are the key properties of 4-[3-(3-methylphenoxy)propylamino]-3-nitrobenzonitrile?
4-[3-(3-methylphenoxy)propylamino]-3-nitrobenzonitrile has a molecular weight of 311.34 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylphenoxy)propylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 16960803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).