3-(2-nitrophenoxy)propan-1-amine;hydrochloride

C9H13ClN2O3 — CID 11379279

IUPAC3-(2-nitrophenoxy)propan-1-amine;hydrochloride
SMILESCl.NCCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O3.ClH/c10-6-3-7-14-9-5-2-1-4-8(9)11(12)13;/h1-2,4-5H,3,6-7,10H2;1H
InChIKeyQAVYHWOZSQPWGP-UHFFFAOYSA-N
MW232.67 g/mol
LogP1.74
Rot. Bonds5

About 3-(2-nitrophenoxy)propan-1-amine;hydrochloride

3-(2-nitrophenoxy)propan-1-amine;hydrochloride (PubChem CID 11379279) has the molecular formula C9H13ClN2O3 and a molecular weight of 232.67 g/mol. Its IUPAC name is 3-(2-nitrophenoxy)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(2-nitrophenoxy)propan-1-amine;hydrochloride
PubChem CID11379279
Molecular FormulaC9H13ClN2O3
Molecular Weight232.67 g/mol
Exact Mass232.06
IUPAC Name3-(2-nitrophenoxy)propan-1-amine;hydrochloride
SMILESCl.NCCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O3.ClH/c10-6-3-7-14-9-5-2-1-4-8(9)11(12)13;/h1-2,4-5H,3,6-7,10H2;1H
InChIKeyQAVYHWOZSQPWGP-UHFFFAOYSA-N
XLogP1.74
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 51.74
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenoxy)propan-1-amine;hydrochloride?
The IUPAC name of 3-(2-nitrophenoxy)propan-1-amine;hydrochloride (CID 11379279) is 3-(2-nitrophenoxy)propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(2-nitrophenoxy)propan-1-amine;hydrochloride?
The canonical SMILES for 3-(2-nitrophenoxy)propan-1-amine;hydrochloride is Cl.NCCCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-nitrophenoxy)propan-1-amine;hydrochloride?
The InChIKey is QAVYHWOZSQPWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3.ClH/c10-6-3-7-14-9-5-2-1-4-8(9)11(12)13;/h1-2,4-5H,3,6-7,10H2;1H.
What are the key properties of 3-(2-nitrophenoxy)propan-1-amine;hydrochloride?
3-(2-nitrophenoxy)propan-1-amine;hydrochloride has a molecular weight of 232.67 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenoxy)propan-1-amine;hydrochloride is sourced from PubChem (CID 11379279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).