3-[(3,4-dichlorophenyl)methyl-[(4-nitrophenyl)methyl]amino]propanoic acid

C17H16Cl2N2O4 — CID 23799477

IUPAC3-[(3,4-dichlorophenyl)methyl-[(4-nitrophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc([N+](=O)[O-])cc1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N2O4/c18-15-6-3-13(9-16(15)19)11-20(8-7-17(22)23)10-12-1-4-14(5-2-12)21(24)25/h1-6,9H,7-8,10-11H2,(H,22,23)
InChIKeyBMGHHZHFQWUZFR-UHFFFAOYSA-N
MW383.23 g/mol
LogP4.38
Rot. Bonds8

About 3-[(3,4-dichlorophenyl)methyl-[(4-nitrophenyl)methyl]amino]propanoic acid

3-[(3,4-dichlorophenyl)methyl-[(4-nitrophenyl)methyl]amino]propanoic acid (PubChem CID 23799477) has the molecular formula C17H16Cl2N2O4 and a molecular weight of 383.23 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl-[(4-nitrophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl-[(4-nitrophenyl)methyl]amino]propanoic acid
PubChem CID23799477
Molecular FormulaC17H16Cl2N2O4
Molecular Weight383.23 g/mol
Exact Mass382.05
IUPAC Name3-[(3,4-dichlorophenyl)methyl-[(4-nitrophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc([N+](=O)[O-])cc1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N2O4/c18-15-6-3-13(9-16(15)19)11-20(8-7-17(22)23)10-12-1-4-14(5-2-12)21(24)25/h1-6,9H,7-8,10-11H2,(H,22,23)
InChIKeyBMGHHZHFQWUZFR-UHFFFAOYSA-N
XLogP4.38
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 54.38
H-Bond Donors ≤ 51
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 3-[(3,4-dichlorophenyl)methyl-[(4-nitrophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl-[(4-nitrophenyl)methyl]amino]propanoic acid (CID 23799477) is 3-[(3,4-dichlorophenyl)methyl-[(4-nitrophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl-[(4-nitrophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl-[(4-nitrophenyl)methyl]amino]propanoic acid is O=C(O)CCN(Cc1ccc([N+](=O)[O-])cc1)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl-[(4-nitrophenyl)methyl]amino]propanoic acid?
The InChIKey is BMGHHZHFQWUZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O4/c18-15-6-3-13(9-16(15)19)11-20(8-7-17(22)23)10-12-1-4-14(5-2-12)21(24)25/h1-6,9H,7-8,10-11H2,(H,22,23).
What are the key properties of 3-[(3,4-dichlorophenyl)methyl-[(4-nitrophenyl)methyl]amino]propanoic acid?
3-[(3,4-dichlorophenyl)methyl-[(4-nitrophenyl)methyl]amino]propanoic acid has a molecular weight of 383.23 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl-[(4-nitrophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 23799477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).