N-benzyl-3-(2-nitrophenoxy)propan-1-amine

C16H18N2O3 — CID 2181395

IUPACN-benzyl-3-(2-nitrophenoxy)propan-1-amine
SMILESO=[N+]([O-])c1ccccc1OCCCNCc1ccccc1
InChIInChI=1S/C16H18N2O3/c19-18(20)15-9-4-5-10-16(15)21-12-6-11-17-13-14-7-2-1-3-8-14/h1-5,7-10,17H,6,11-13H2
InChIKeyRIPWKUPUKVSJMA-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.15
Rot. Bonds8

About N-benzyl-3-(2-nitrophenoxy)propan-1-amine

N-benzyl-3-(2-nitrophenoxy)propan-1-amine (PubChem CID 2181395) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-benzyl-3-(2-nitrophenoxy)propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(2-nitrophenoxy)propan-1-amine
PubChem CID2181395
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-benzyl-3-(2-nitrophenoxy)propan-1-amine
SMILESO=[N+]([O-])c1ccccc1OCCCNCc1ccccc1
InChIInChI=1S/C16H18N2O3/c19-18(20)15-9-4-5-10-16(15)21-12-6-11-17-13-14-7-2-1-3-8-14/h1-5,7-10,17H,6,11-13H2
InChIKeyRIPWKUPUKVSJMA-UHFFFAOYSA-N
XLogP3.15
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze N-benzyl-3-(2-nitrophenoxy)propan-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2-nitrophenoxy)propan-1-amine?
The IUPAC name of N-benzyl-3-(2-nitrophenoxy)propan-1-amine (CID 2181395) is N-benzyl-3-(2-nitrophenoxy)propan-1-amine.
What is the SMILES notation for N-benzyl-3-(2-nitrophenoxy)propan-1-amine?
The canonical SMILES for N-benzyl-3-(2-nitrophenoxy)propan-1-amine is O=[N+]([O-])c1ccccc1OCCCNCc1ccccc1.
What is the InChIKey of N-benzyl-3-(2-nitrophenoxy)propan-1-amine?
The InChIKey is RIPWKUPUKVSJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c19-18(20)15-9-4-5-10-16(15)21-12-6-11-17-13-14-7-2-1-3-8-14/h1-5,7-10,17H,6,11-13H2.
What are the key properties of N-benzyl-3-(2-nitrophenoxy)propan-1-amine?
N-benzyl-3-(2-nitrophenoxy)propan-1-amine has a molecular weight of 286.33 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2-nitrophenoxy)propan-1-amine is sourced from PubChem (CID 2181395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).