(1S)-1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-amine

C15H15ClN2O3 — CID 103959372

IUPAC(1S)-1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-amine
SMILESCC[C@H](N)c1ccccc1Oc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15ClN2O3/c1-2-12(17)11-5-3-4-6-14(11)21-15-9-10(16)7-8-13(15)18(19)20/h3-9,12H,2,17H2,1H3/t12-/m0/s1
InChIKeyRLYFEWKXXFPVPE-LBPRGKRZSA-N
MW306.75 g/mol
LogP4.45
Rot. Bonds5

About (1S)-1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-amine

(1S)-1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-amine (PubChem CID 103959372) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is (1S)-1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-amine
PubChem CID103959372
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name(1S)-1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-amine
SMILESCC[C@H](N)c1ccccc1Oc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15ClN2O3/c1-2-12(17)11-5-3-4-6-14(11)21-15-9-10(16)7-8-13(15)18(19)20/h3-9,12H,2,17H2,1H3/t12-/m0/s1
InChIKeyRLYFEWKXXFPVPE-LBPRGKRZSA-N
XLogP4.45
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 54.45
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-(5-chloro-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-(2-nitrophenoxy)phenyl]propan-1-amine
CID 103739059
1-[2-(2-chloro-5-nitrophenoxy)phenyl]propan-1-amine
CID 115995697
(1S)-1-[2-(2-fluoro-4-nitrophenoxy)phenyl]propan-1-amine
CID 103959346
1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-one
CID 115994733
(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
[2-(5-chloro-2-nitrophenoxy)phenyl]methanol
CID 62304673
1-[4-bromo-2-(5-chloro-2-nitrophenoxy)phenyl]ethanamine
CID 82955704
(1S)-1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanamine
CID 79555825
1-[2-(4-chloro-2,6-dimethylphenoxy)phenyl]propan-1-amine
CID 115995513
1-[2-(3-chloro-4-fluorophenoxy)phenyl]propan-1-amine
CID 112678483

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-amine?
The IUPAC name of (1S)-1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-amine (CID 103959372) is (1S)-1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-amine.
What is the SMILES notation for (1S)-1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-amine?
The canonical SMILES for (1S)-1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-amine is CC[C@H](N)c1ccccc1Oc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of (1S)-1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-amine?
The InChIKey is RLYFEWKXXFPVPE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-2-12(17)11-5-3-4-6-14(11)21-15-9-10(16)7-8-13(15)18(19)20/h3-9,12H,2,17H2,1H3/t12-/m0/s1.
What are the key properties of (1S)-1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-amine?
(1S)-1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-amine has a molecular weight of 306.75 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-amine is sourced from PubChem (CID 103959372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).