3-(5-methyl-2-nitrophenoxy)propan-1-amine;hydrochloride

C10H15ClN2O3 — CID 11230373

IUPAC3-(5-methyl-2-nitrophenoxy)propan-1-amine;hydrochloride
SMILESCc1ccc([N+](=O)[O-])c(OCCCN)c1.Cl
InChIInChI=1S/C10H14N2O3.ClH/c1-8-3-4-9(12(13)14)10(7-8)15-6-2-5-11;/h3-4,7H,2,5-6,11H2,1H3;1H
InChIKeyWHBOZWBSMJLLLV-UHFFFAOYSA-N
MW246.69 g/mol
LogP2.05
Rot. Bonds5

About 3-(5-methyl-2-nitrophenoxy)propan-1-amine;hydrochloride

3-(5-methyl-2-nitrophenoxy)propan-1-amine;hydrochloride (PubChem CID 11230373) has the molecular formula C10H15ClN2O3 and a molecular weight of 246.69 g/mol. Its IUPAC name is 3-(5-methyl-2-nitrophenoxy)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-(5-methyl-2-nitrophenoxy)propan-1-amine;hydrochloride
PubChem CID11230373
Molecular FormulaC10H15ClN2O3
Molecular Weight246.69 g/mol
Exact Mass246.08
IUPAC Name3-(5-methyl-2-nitrophenoxy)propan-1-amine;hydrochloride
SMILESCc1ccc([N+](=O)[O-])c(OCCCN)c1.Cl
InChIInChI=1S/C10H14N2O3.ClH/c1-8-3-4-9(12(13)14)10(7-8)15-6-2-5-11;/h3-4,7H,2,5-6,11H2,1H3;1H
InChIKeyWHBOZWBSMJLLLV-UHFFFAOYSA-N
XLogP2.05
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 52.05
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-(5-methyl-2-nitrophenoxy)propan-1-amine;hydrochloride?
The IUPAC name of 3-(5-methyl-2-nitrophenoxy)propan-1-amine;hydrochloride (CID 11230373) is 3-(5-methyl-2-nitrophenoxy)propan-1-amine;hydrochloride.
What is the SMILES notation for 3-(5-methyl-2-nitrophenoxy)propan-1-amine;hydrochloride?
The canonical SMILES for 3-(5-methyl-2-nitrophenoxy)propan-1-amine;hydrochloride is Cc1ccc([N+](=O)[O-])c(OCCCN)c1.Cl.
What is the InChIKey of 3-(5-methyl-2-nitrophenoxy)propan-1-amine;hydrochloride?
The InChIKey is WHBOZWBSMJLLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3.ClH/c1-8-3-4-9(12(13)14)10(7-8)15-6-2-5-11;/h3-4,7H,2,5-6,11H2,1H3;1H.
What are the key properties of 3-(5-methyl-2-nitrophenoxy)propan-1-amine;hydrochloride?
3-(5-methyl-2-nitrophenoxy)propan-1-amine;hydrochloride has a molecular weight of 246.69 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-nitrophenoxy)propan-1-amine;hydrochloride is sourced from PubChem (CID 11230373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).