2-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]pentanoic acid

C18H19ClN2O5 — CID 120509485

IUPAC2-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]pentanoic acid
SMILESCCCC(NCc1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C18H19ClN2O5/c1-2-5-14(18(22)23)20-11-12-8-9-17(15(10-12)21(24)25)26-16-7-4-3-6-13(16)19/h3-4,6-10,14,20H,2,5,11H2,1H3,(H,22,23)
InChIKeyVGPUHPWIKDOZTH-UHFFFAOYSA-N
MW378.81 g/mol
LogP4.38
Rot. Bonds9

About 2-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]pentanoic acid

2-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]pentanoic acid (PubChem CID 120509485) has the molecular formula C18H19ClN2O5 and a molecular weight of 378.81 g/mol. Its IUPAC name is 2-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]pentanoic acid.

Molecular Properties

Compound Name2-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]pentanoic acid
PubChem CID120509485
Molecular FormulaC18H19ClN2O5
Molecular Weight378.81 g/mol
Exact Mass378.10
IUPAC Name2-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]pentanoic acid
SMILESCCCC(NCc1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C18H19ClN2O5/c1-2-5-14(18(22)23)20-11-12-8-9-17(15(10-12)21(24)25)26-16-7-4-3-6-13(16)19/h3-4,6-10,14,20H,2,5,11H2,1H3,(H,22,23)
InChIKeyVGPUHPWIKDOZTH-UHFFFAOYSA-N
XLogP4.38
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 54.38
H-Bond Donors ≤ 52
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

2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid
CID 82364711
3-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]-N-propan-2-ylpropanamide
CID 119106711
1-[4-(2-chlorophenoxy)-3-nitrophenyl]ethanone
CID 9212979
2-[(4-chlorophenyl)methylamino]pentanoic acid
CID 43631664
N-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-1-(4-methylmorpholin-2-yl)methanamine
CID 119123103
N-[(4-methoxy-3-nitrophenyl)methyl]hex-1-yn-3-amine
CID 106229963
2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid
CID 82364703
2-[[3-[(2-chlorobenzoyl)amino]phenyl]methylamino]pentanoic acid
CID 120509484
1-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046250
2-[(2,4-dinitrophenyl)methylamino]pentanoic acid
CID 66220925
2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-nitrophenyl]methylamino]-3-phenylpropanamide
CID 91310499
2-[[2-(2-chlorophenoxy)acetyl]amino]pentanoic acid
CID 43630726

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]pentanoic acid?
The IUPAC name of 2-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]pentanoic acid (CID 120509485) is 2-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]pentanoic acid.
What is the SMILES notation for 2-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]pentanoic acid?
The canonical SMILES for 2-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]pentanoic acid is CCCC(NCc1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]pentanoic acid?
The InChIKey is VGPUHPWIKDOZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O5/c1-2-5-14(18(22)23)20-11-12-8-9-17(15(10-12)21(24)25)26-16-7-4-3-6-13(16)19/h3-4,6-10,14,20H,2,5,11H2,1H3,(H,22,23).
What are the key properties of 2-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]pentanoic acid?
2-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]pentanoic acid has a molecular weight of 378.81 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]pentanoic acid is sourced from PubChem (CID 120509485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).