4-[(2-nitrophenyl)methylamino]-5-phenylpentanoic acid

C18H20N2O4 — CID 122045850

IUPAC4-[(2-nitrophenyl)methylamino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O4/c21-18(22)11-10-16(12-14-6-2-1-3-7-14)19-13-15-8-4-5-9-17(15)20(23)24/h1-9,16,19H,10-13H2,(H,21,22)
InChIKeyRTFASQRCLOLSCI-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.16
Rot. Bonds9

About 4-[(2-nitrophenyl)methylamino]-5-phenylpentanoic acid

4-[(2-nitrophenyl)methylamino]-5-phenylpentanoic acid (PubChem CID 122045850) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-[(2-nitrophenyl)methylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(2-nitrophenyl)methylamino]-5-phenylpentanoic acid
PubChem CID122045850
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name4-[(2-nitrophenyl)methylamino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O4/c21-18(22)11-10-16(12-14-6-2-1-3-7-14)19-13-15-8-4-5-9-17(15)20(23)24/h1-9,16,19H,10-13H2,(H,21,22)
InChIKeyRTFASQRCLOLSCI-UHFFFAOYSA-N
XLogP3.16
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.16
H-Bond Donors ≤ 52
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

4-[(5-chloro-2-nitrophenyl)methylamino]-5-phenylpentanoic acid
CID 122045687
4-[(2-chlorophenyl)methylamino]-5-phenylpentanoic acid
CID 120511981
4-[(2-methoxyphenyl)methylamino]-5-phenylpentanoic acid
CID 120511898
N-[(2-nitrophenyl)methyl]-1,2-diphenylethanamine
CID 2851831
4-[[4-(2-methylpropyl)phenyl]methylamino]-5-phenylpentanoic acid
CID 120511992
N-[(2-nitrophenyl)methyl]pentan-3-amine
CID 28566580
N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine
CID 43182145
4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid
CID 120512028
4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid
CID 3271868
4-[(2-cyclopentyloxyphenyl)methylamino]-5-phenylpentanoic acid
CID 122045704
4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-5-phenylpentanoic acid
CID 122046059
4-[(3-chlorophenyl)methylamino]-5-phenylpentanoic acid
CID 120511853

Frequently Asked Questions

What is the IUPAC name of 4-[(2-nitrophenyl)methylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(2-nitrophenyl)methylamino]-5-phenylpentanoic acid (CID 122045850) is 4-[(2-nitrophenyl)methylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(2-nitrophenyl)methylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(2-nitrophenyl)methylamino]-5-phenylpentanoic acid is O=C(O)CCC(Cc1ccccc1)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-nitrophenyl)methylamino]-5-phenylpentanoic acid?
The InChIKey is RTFASQRCLOLSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c21-18(22)11-10-16(12-14-6-2-1-3-7-14)19-13-15-8-4-5-9-17(15)20(23)24/h1-9,16,19H,10-13H2,(H,21,22).
What are the key properties of 4-[(2-nitrophenyl)methylamino]-5-phenylpentanoic acid?
4-[(2-nitrophenyl)methylamino]-5-phenylpentanoic acid has a molecular weight of 328.37 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-nitrophenyl)methylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122045850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).