1-butyl-2-[(4-nitrophenoxy)methyl]pyrrolidine;hydrochloride

C15H23ClN2O3 — CID 19863415

IUPAC1-butyl-2-[(4-nitrophenoxy)methyl]pyrrolidine;hydrochloride
SMILESCCCCN1CCCC1COc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C15H22N2O3.ClH/c1-2-3-10-16-11-4-5-14(16)12-20-15-8-6-13(7-9-15)17(18)19;/h6-9,14H,2-5,10-12H2,1H3;1H
InChIKeyDZMNBUQHCWTQDG-UHFFFAOYSA-N
MW314.81 g/mol
LogP3.66
Rot. Bonds7

About 1-butyl-2-[(4-nitrophenoxy)methyl]pyrrolidine;hydrochloride

1-butyl-2-[(4-nitrophenoxy)methyl]pyrrolidine;hydrochloride (PubChem CID 19863415) has the molecular formula C15H23ClN2O3 and a molecular weight of 314.81 g/mol. Its IUPAC name is 1-butyl-2-[(4-nitrophenoxy)methyl]pyrrolidine;hydrochloride.

Molecular Properties

Compound Name1-butyl-2-[(4-nitrophenoxy)methyl]pyrrolidine;hydrochloride
PubChem CID19863415
Molecular FormulaC15H23ClN2O3
Molecular Weight314.81 g/mol
Exact Mass314.14
IUPAC Name1-butyl-2-[(4-nitrophenoxy)methyl]pyrrolidine;hydrochloride
SMILESCCCCN1CCCC1COc1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C15H22N2O3.ClH/c1-2-3-10-16-11-4-5-14(16)12-20-15-8-6-13(7-9-15)17(18)19;/h6-9,14H,2-5,10-12H2,1H3;1H
InChIKeyDZMNBUQHCWTQDG-UHFFFAOYSA-N
XLogP3.66
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 53.66
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(4-nitrophenoxy)methyl]pyrrolidine;hydrochloride?
The IUPAC name of 1-butyl-2-[(4-nitrophenoxy)methyl]pyrrolidine;hydrochloride (CID 19863415) is 1-butyl-2-[(4-nitrophenoxy)methyl]pyrrolidine;hydrochloride.
What is the SMILES notation for 1-butyl-2-[(4-nitrophenoxy)methyl]pyrrolidine;hydrochloride?
The canonical SMILES for 1-butyl-2-[(4-nitrophenoxy)methyl]pyrrolidine;hydrochloride is CCCCN1CCCC1COc1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of 1-butyl-2-[(4-nitrophenoxy)methyl]pyrrolidine;hydrochloride?
The InChIKey is DZMNBUQHCWTQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3.ClH/c1-2-3-10-16-11-4-5-14(16)12-20-15-8-6-13(7-9-15)17(18)19;/h6-9,14H,2-5,10-12H2,1H3;1H.
What are the key properties of 1-butyl-2-[(4-nitrophenoxy)methyl]pyrrolidine;hydrochloride?
1-butyl-2-[(4-nitrophenoxy)methyl]pyrrolidine;hydrochloride has a molecular weight of 314.81 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(4-nitrophenoxy)methyl]pyrrolidine;hydrochloride is sourced from PubChem (CID 19863415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).