4-[4-(aminomethyl)phenoxy]-2-nitrobenzonitrile

C14H11N3O3 — CID 106485588

IUPAC4-[4-(aminomethyl)phenoxy]-2-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(CN)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O3/c15-8-10-1-4-12(5-2-10)20-13-6-3-11(9-16)14(7-13)17(18)19/h1-7H,8,15H2
InChIKeyNLPZORTYVUYCPO-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.72
Rot. Bonds4

About 4-[4-(aminomethyl)phenoxy]-2-nitrobenzonitrile

4-[4-(aminomethyl)phenoxy]-2-nitrobenzonitrile (PubChem CID 106485588) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 4-[4-(aminomethyl)phenoxy]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[4-(aminomethyl)phenoxy]-2-nitrobenzonitrile
PubChem CID106485588
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name4-[4-(aminomethyl)phenoxy]-2-nitrobenzonitrile
SMILESN#Cc1ccc(Oc2ccc(CN)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O3/c15-8-10-1-4-12(5-2-10)20-13-6-3-11(9-16)14(7-13)17(18)19/h1-7H,8,15H2
InChIKeyNLPZORTYVUYCPO-UHFFFAOYSA-N
XLogP2.72
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-(aminomethyl)phenoxy]-2-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(2-hydroxyethyl)phenoxy]-2-nitrobenzonitrile
CID 107708799
5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile
CID 57110748
4-(cyanomethyl)-2-nitrobenzonitrile
CID 164597120
4-(3-hydroxy-4-nitrophenoxy)benzene-1,2-dicarbonitrile
CID 152645874
4-(5-fluoro-2-methylphenoxy)-2-nitrobenzonitrile
CID 102981647
[3-(3-chloro-4-nitrophenoxy)phenyl]methanamine
CID 63941348
5-[3-(methoxymethyl)phenoxy]-2-nitrobenzonitrile
CID 115501554
4-(2-cyclopropylethoxy)-2-nitrobenzonitrile
CID 114157445
(2-nitro-5-phenoxyphenyl)methanamine
CID 141138055
5-(3-hydroxyphenoxy)-2-nitrobenzonitrile
CID 115500594
[4-(2-methoxy-4-nitrophenoxy)phenyl]methanamine
CID 62110461
3-(4-methyl-3-nitrophenoxy)benzonitrile
CID 54059022

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)phenoxy]-2-nitrobenzonitrile?
The IUPAC name of 4-[4-(aminomethyl)phenoxy]-2-nitrobenzonitrile (CID 106485588) is 4-[4-(aminomethyl)phenoxy]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[4-(aminomethyl)phenoxy]-2-nitrobenzonitrile?
The canonical SMILES for 4-[4-(aminomethyl)phenoxy]-2-nitrobenzonitrile is N#Cc1ccc(Oc2ccc(CN)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-(aminomethyl)phenoxy]-2-nitrobenzonitrile?
The InChIKey is NLPZORTYVUYCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c15-8-10-1-4-12(5-2-10)20-13-6-3-11(9-16)14(7-13)17(18)19/h1-7H,8,15H2.
What are the key properties of 4-[4-(aminomethyl)phenoxy]-2-nitrobenzonitrile?
4-[4-(aminomethyl)phenoxy]-2-nitrobenzonitrile has a molecular weight of 269.26 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)phenoxy]-2-nitrobenzonitrile is sourced from PubChem (CID 106485588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).