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

C15H15ClN2O3 — CID 115995697

IUPAC1-[2-(2-chloro-5-nitrophenoxy)phenyl]propan-1-amine
SMILESCCC(N)c1ccccc1Oc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H15ClN2O3/c1-2-13(17)11-5-3-4-6-14(11)21-15-9-10(18(19)20)7-8-12(15)16/h3-9,13H,2,17H2,1H3
InChIKeyRRYCYYLCHCIOPD-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.45
Rot. Bonds5

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

1-[2-(2-chloro-5-nitrophenoxy)phenyl]propan-1-amine (PubChem CID 115995697) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 1-[2-(2-chloro-5-nitrophenoxy)phenyl]propan-1-amine.

Molecular Properties

Compound Name1-[2-(2-chloro-5-nitrophenoxy)phenyl]propan-1-amine
PubChem CID115995697
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name1-[2-(2-chloro-5-nitrophenoxy)phenyl]propan-1-amine
SMILESCCC(N)c1ccccc1Oc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H15ClN2O3/c1-2-13(17)11-5-3-4-6-14(11)21-15-9-10(18(19)20)7-8-12(15)16/h3-9,13H,2,17H2,1H3
InChIKeyRRYCYYLCHCIOPD-UHFFFAOYSA-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'}

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Related Compounds

(1S)-1-[2-(2-fluoro-4-nitrophenoxy)phenyl]propan-1-amine
CID 103959346
1-[2-(4-nitrophenoxy)phenyl]propan-1-amine
CID 115995641
(1S)-1-[2-(5-chloro-2-nitrophenoxy)phenyl]propan-1-amine
CID 103959372
(1S)-1-[2-(2-nitrophenoxy)phenyl]propan-1-amine
CID 103739059
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
1-[2-(3-methyl-2-nitrophenoxy)phenyl]propan-1-amine
CID 115995653
1-(2-methoxy-5-nitrophenyl)propan-1-amine
CID 43825597
[2-chloro-6-(2-chloro-5-nitrophenoxy)phenyl]methanol
CID 63992960
(1R)-1-[2-(3,4-dichlorophenoxy)phenyl]propan-1-amine
CID 103959328
(1R)-1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-ol
CID 103960584
(1S)-1-[2-(2-methyl-5-nitrophenoxy)phenyl]propan-1-ol
CID 103960585
1-[2-(2-chloro-4-methylphenoxy)phenyl]propan-1-amine
CID 112678472

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-5-nitrophenoxy)phenyl]propan-1-amine?
The IUPAC name of 1-[2-(2-chloro-5-nitrophenoxy)phenyl]propan-1-amine (CID 115995697) is 1-[2-(2-chloro-5-nitrophenoxy)phenyl]propan-1-amine.
What is the SMILES notation for 1-[2-(2-chloro-5-nitrophenoxy)phenyl]propan-1-amine?
The canonical SMILES for 1-[2-(2-chloro-5-nitrophenoxy)phenyl]propan-1-amine is CCC(N)c1ccccc1Oc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 1-[2-(2-chloro-5-nitrophenoxy)phenyl]propan-1-amine?
The InChIKey is RRYCYYLCHCIOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-2-13(17)11-5-3-4-6-14(11)21-15-9-10(18(19)20)7-8-12(15)16/h3-9,13H,2,17H2,1H3.
What are the key properties of 1-[2-(2-chloro-5-nitrophenoxy)phenyl]propan-1-amine?
1-[2-(2-chloro-5-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 1-[2-(2-chloro-5-nitrophenoxy)phenyl]propan-1-amine is sourced from PubChem (CID 115995697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).