propyl 4-[(2-nitrophenyl)methylamino]benzoate

C17H18N2O4 — CID 78822749

IUPACpropyl 4-[(2-nitrophenyl)methylamino]benzoate
SMILESCCCOC(=O)c1ccc(NCc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O4/c1-2-11-23-17(20)13-7-9-15(10-8-13)18-12-14-5-3-4-6-16(14)19(21)22/h3-10,18H,2,11-12H2,1H3
InChIKeyPVWVQONMNYXXEF-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.77
Rot. Bonds7

About propyl 4-[(2-nitrophenyl)methylamino]benzoate

propyl 4-[(2-nitrophenyl)methylamino]benzoate (PubChem CID 78822749) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is propyl 4-[(2-nitrophenyl)methylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(2-nitrophenyl)methylamino]benzoate
PubChem CID78822749
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namepropyl 4-[(2-nitrophenyl)methylamino]benzoate
SMILESCCCOC(=O)c1ccc(NCc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N2O4/c1-2-11-23-17(20)13-7-9-15(10-8-13)18-12-14-5-3-4-6-16(14)19(21)22/h3-10,18H,2,11-12H2,1H3
InChIKeyPVWVQONMNYXXEF-UHFFFAOYSA-N
XLogP3.77
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

propyl 4-[(4-carbamoyl-2-nitrophenyl)methylamino]benzoate
CID 33473943
propyl 4-[3-(2-nitrophenyl)prop-2-enoylamino]benzoate
CID 4252749
4-bromo-N-[(2-nitrophenyl)methyl]aniline
CID 872001
4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 78883010
4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline
CID 28573211
4-butan-2-yl-N-[(2-nitrophenyl)methyl]aniline
CID 43230062
propyl 4-(2,4-dinitroanilino)benzoate
CID 71388032
propyl 4-(pyridin-4-ylmethylamino)benzoate
CID 43217486
propyl 4-[(3-methylphenyl)methylamino]benzoate
CID 43217485
propyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoate
CID 81414678
ethyl 4-[(2-methoxyphenyl)methylamino]benzoate
CID 2238269
(2-nitrophenyl)methyl 4-propan-2-yloxybenzoate
CID 7193290

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(2-nitrophenyl)methylamino]benzoate?
The IUPAC name of propyl 4-[(2-nitrophenyl)methylamino]benzoate (CID 78822749) is propyl 4-[(2-nitrophenyl)methylamino]benzoate.
What is the SMILES notation for propyl 4-[(2-nitrophenyl)methylamino]benzoate?
The canonical SMILES for propyl 4-[(2-nitrophenyl)methylamino]benzoate is CCCOC(=O)c1ccc(NCc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of propyl 4-[(2-nitrophenyl)methylamino]benzoate?
The InChIKey is PVWVQONMNYXXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-2-11-23-17(20)13-7-9-15(10-8-13)18-12-14-5-3-4-6-16(14)19(21)22/h3-10,18H,2,11-12H2,1H3.
What are the key properties of propyl 4-[(2-nitrophenyl)methylamino]benzoate?
propyl 4-[(2-nitrophenyl)methylamino]benzoate has a molecular weight of 314.34 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(2-nitrophenyl)methylamino]benzoate is sourced from PubChem (CID 78822749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).