(1S)-1-[2-(2-nitrophenoxy)phenyl]propan-1-amine

C15H16N2O3 — CID 103739059

IUPAC(1S)-1-[2-(2-nitrophenoxy)phenyl]propan-1-amine
SMILESCC[C@H](N)c1ccccc1Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O3/c1-2-12(16)11-7-3-5-9-14(11)20-15-10-6-4-8-13(15)17(18)19/h3-10,12H,2,16H2,1H3/t12-/m0/s1
InChIKeyYRLAPGZBIJNDKN-LBPRGKRZSA-N
MW272.30 g/mol
LogP3.80
Rot. Bonds5

About (1S)-1-[2-(2-nitrophenoxy)phenyl]propan-1-amine

(1S)-1-[2-(2-nitrophenoxy)phenyl]propan-1-amine (PubChem CID 103739059) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is (1S)-1-[2-(2-nitrophenoxy)phenyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-[2-(2-nitrophenoxy)phenyl]propan-1-amine
PubChem CID103739059
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name(1S)-1-[2-(2-nitrophenoxy)phenyl]propan-1-amine
SMILESCC[C@H](N)c1ccccc1Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O3/c1-2-12(16)11-7-3-5-9-14(11)20-15-10-6-4-8-13(15)17(18)19/h3-10,12H,2,16H2,1H3/t12-/m0/s1
InChIKeyYRLAPGZBIJNDKN-LBPRGKRZSA-N
XLogP3.80
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-1-[2-(2-nitrophenoxy)phenyl]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

Related Compounds

(1S)-1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-amine
CID 103959372
(1R)-1-[2-(2-bromo-6-nitrophenoxy)phenyl]propan-1-amine
CID 103959439
1-[2-(3-methyl-2-nitrophenoxy)phenyl]propan-1-amine
CID 115995653
1-[2-(4-nitrophenoxy)phenyl]propan-1-amine
CID 115995641
(1S)-1-[2-(2-fluoro-4-nitrophenoxy)phenyl]propan-1-amine
CID 103959346
1-[2-(2-chloro-5-nitrophenoxy)phenyl]propan-1-amine
CID 115995697
2-[(1S)-1-aminopropyl]-6-nitroaniline
CID 55268839
1-[2-(2-methylphenoxy)phenyl]propan-1-amine
CID 112678413
1-[5-fluoro-2-(2-nitrophenoxy)phenyl]ethanamine
CID 61032159
(1R)-1-[5-fluoro-2-(2-nitrophenoxy)phenyl]ethanamine
CID 63370153
(1R)-1-[2-(4-methyl-2-nitrophenoxy)phenyl]propan-1-ol
CID 103960594
(1R)-1-[2-(4-methylsulfonylphenoxy)phenyl]propan-1-amine
CID 103959322

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(2-nitrophenoxy)phenyl]propan-1-amine?
The IUPAC name of (1S)-1-[2-(2-nitrophenoxy)phenyl]propan-1-amine (CID 103739059) is (1S)-1-[2-(2-nitrophenoxy)phenyl]propan-1-amine.
What is the SMILES notation for (1S)-1-[2-(2-nitrophenoxy)phenyl]propan-1-amine?
The canonical SMILES for (1S)-1-[2-(2-nitrophenoxy)phenyl]propan-1-amine is CC[C@H](N)c1ccccc1Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of (1S)-1-[2-(2-nitrophenoxy)phenyl]propan-1-amine?
The InChIKey is YRLAPGZBIJNDKN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-2-12(16)11-7-3-5-9-14(11)20-15-10-6-4-8-13(15)17(18)19/h3-10,12H,2,16H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-1-[2-(2-nitrophenoxy)phenyl]propan-1-amine?
(1S)-1-[2-(2-nitrophenoxy)phenyl]propan-1-amine has a molecular weight of 272.30 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(2-nitrophenoxy)phenyl]propan-1-amine is sourced from PubChem (CID 103739059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).