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

C18H19ClN2O4 — CID 122045687

IUPAC4-[(5-chloro-2-nitrophenyl)methylamino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19ClN2O4/c19-15-6-8-17(21(24)25)14(11-15)12-20-16(7-9-18(22)23)10-13-4-2-1-3-5-13/h1-6,8,11,16,20H,7,9-10,12H2,(H,22,23)
InChIKeyBXBCZUYOAZTORO-UHFFFAOYSA-N
MW362.81 g/mol
LogP3.81
Rot. Bonds9

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

4-[(5-chloro-2-nitrophenyl)methylamino]-5-phenylpentanoic acid (PubChem CID 122045687) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is 4-[(5-chloro-2-nitrophenyl)methylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[(5-chloro-2-nitrophenyl)methylamino]-5-phenylpentanoic acid
PubChem CID122045687
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name4-[(5-chloro-2-nitrophenyl)methylamino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19ClN2O4/c19-15-6-8-17(21(24)25)14(11-15)12-20-16(7-9-18(22)23)10-13-4-2-1-3-5-13/h1-6,8,11,16,20H,7,9-10,12H2,(H,22,23)
InChIKeyBXBCZUYOAZTORO-UHFFFAOYSA-N
XLogP3.81
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 53.81
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'}

Analyze 4-[(5-chloro-2-nitrophenyl)methylamino]-5-phenylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-nitrophenyl)methylamino]-5-phenylpentanoic acid
CID 122045850
4-[(3-chlorophenyl)methylamino]-5-phenylpentanoic acid
CID 120511853
4-[(2-chlorophenyl)methylamino]-5-phenylpentanoic acid
CID 120511981
6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid
CID 79555356
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
2-[(5-chloro-2-nitrophenyl)methylamino]-2-cyclopropylacetic acid
CID 79580843
4-[[4-(2-methylpropyl)phenyl]methylamino]-5-phenylpentanoic acid
CID 120511992
4-[(4-chloro-3-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 120512052
4-[(4-fluoro-3-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 120511962
4-[(3-chloro-4-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 122045862
4-[(2-methoxyphenyl)methylamino]-5-phenylpentanoic acid
CID 120511898
(1R)-N-[(5-chloro-2-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81371261

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2-nitrophenyl)methylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[(5-chloro-2-nitrophenyl)methylamino]-5-phenylpentanoic acid (CID 122045687) is 4-[(5-chloro-2-nitrophenyl)methylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[(5-chloro-2-nitrophenyl)methylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[(5-chloro-2-nitrophenyl)methylamino]-5-phenylpentanoic acid is O=C(O)CCC(Cc1ccccc1)NCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-[(5-chloro-2-nitrophenyl)methylamino]-5-phenylpentanoic acid?
The InChIKey is BXBCZUYOAZTORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c19-15-6-8-17(21(24)25)14(11-15)12-20-16(7-9-18(22)23)10-13-4-2-1-3-5-13/h1-6,8,11,16,20H,7,9-10,12H2,(H,22,23).
What are the key properties of 4-[(5-chloro-2-nitrophenyl)methylamino]-5-phenylpentanoic acid?
4-[(5-chloro-2-nitrophenyl)methylamino]-5-phenylpentanoic acid has a molecular weight of 362.81 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2-nitrophenyl)methylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122045687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).