4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid

C11H13ClN2O4 — CID 62101444

IUPAC4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c12-9-4-3-8(10(6-9)14(17)18)7-13-5-1-2-11(15)16/h3-4,6,13H,1-2,5,7H2,(H,15,16)
InChIKeyQGVHGIRVPFMBLG-UHFFFAOYSA-N
MW272.69 g/mol
LogP2.20
Rot. Bonds7

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

4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid (PubChem CID 62101444) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid
PubChem CID62101444
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c12-9-4-3-8(10(6-9)14(17)18)7-13-5-1-2-11(15)16/h3-4,6,13H,1-2,5,7H2,(H,15,16)
InChIKeyQGVHGIRVPFMBLG-UHFFFAOYSA-N
XLogP2.20
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chloro-2-nitrophenyl)methylamino]butanal
CID 173091645
N-[(4-chloro-2-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518638
5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 106160258
4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid
CID 54920866
N-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 62101903
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine
CID 62101742
N-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine
CID 107815056
2-[(4-chloro-2-nitrophenyl)methylcarbamoylamino]acetic acid
CID 62098203
6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid
CID 79555356
N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760058
N-[(4-chloro-2-nitrophenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 62101565
2-[(4-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 62100924

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid?
The IUPAC name of 4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid (CID 62101444) is 4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid?
The canonical SMILES for 4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid is O=C(O)CCCNCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid?
The InChIKey is QGVHGIRVPFMBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c12-9-4-3-8(10(6-9)14(17)18)7-13-5-1-2-11(15)16/h3-4,6,13H,1-2,5,7H2,(H,15,16).
What are the key properties of 4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid?
4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid has a molecular weight of 272.69 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid is sourced from PubChem (CID 62101444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).