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

C12H15ClN2O4 — CID 82364711

IUPAC2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid
SMILESCCCC(NCc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H15ClN2O4/c1-2-3-10(12(16)17)14-7-8-4-5-9(13)11(6-8)15(18)19/h4-6,10,14H,2-3,7H2,1H3,(H,16,17)
InChIKeyPIUQOWUGMRRPLY-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.59
Rot. Bonds7

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

2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid (PubChem CID 82364711) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid
PubChem CID82364711
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid
SMILESCCCC(NCc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C12H15ClN2O4/c1-2-3-10(12(16)17)14-7-8-4-5-9(13)11(6-8)15(18)19/h4-6,10,14H,2-3,7H2,1H3,(H,16,17)
InChIKeyPIUQOWUGMRRPLY-UHFFFAOYSA-N
XLogP2.59
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.59
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

2-[[4-(2-chlorophenoxy)-3-nitrophenyl]methylamino]pentanoic acid
CID 120509485
2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid
CID 82364703
1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol
CID 111118834
2-[(4-chlorophenyl)methylamino]pentanoic acid
CID 43631664
2-[(2,4-dinitrophenyl)methylamino]pentanoic acid
CID 66220925
2-[(3,4-dimethylphenyl)methylamino]pentanoic acid
CID 54977543
N-[(4-chloro-3-nitrophenyl)methyl]pent-4-yn-2-amine
CID 115660183
2-[(2,5-dichlorophenyl)methylamino]pentanoic acid
CID 65316981
4-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylamino]pentanoic acid
CID 120510087
2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615287
2-[(3-fluoro-4-methylphenyl)methylamino]pentanoic acid
CID 65055420
N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide
CID 66765017

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid?
The IUPAC name of 2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid (CID 82364711) is 2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid.
What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid?
The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid is CCCC(NCc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid?
The InChIKey is PIUQOWUGMRRPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-2-3-10(12(16)17)14-7-8-4-5-9(13)11(6-8)15(18)19/h4-6,10,14H,2-3,7H2,1H3,(H,16,17).
What are the key properties of 2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid?
2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid has a molecular weight of 286.71 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid is sourced from PubChem (CID 82364711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).