3-methyl-3-[(8-nitroquinolin-5-yl)amino]butanoic acid

C14H15N3O4 — CID 64700007

IUPAC3-methyl-3-[(8-nitroquinolin-5-yl)amino]butanoic acid
SMILESCC(C)(CC(=O)O)Nc1ccc([N+](=O)[O-])c2ncccc12
InChIInChI=1S/C14H15N3O4/c1-14(2,8-12(18)19)16-10-5-6-11(17(20)21)13-9(10)4-3-7-15-13/h3-7,16H,8H2,1-2H3,(H,18,19)
InChIKeyBLEDJKFBEPMXJF-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.81
Rot. Bonds5

About 3-methyl-3-[(8-nitroquinolin-5-yl)amino]butanoic acid

3-methyl-3-[(8-nitroquinolin-5-yl)amino]butanoic acid (PubChem CID 64700007) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-methyl-3-[(8-nitroquinolin-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[(8-nitroquinolin-5-yl)amino]butanoic acid
PubChem CID64700007
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name3-methyl-3-[(8-nitroquinolin-5-yl)amino]butanoic acid
SMILESCC(C)(CC(=O)O)Nc1ccc([N+](=O)[O-])c2ncccc12
InChIInChI=1S/C14H15N3O4/c1-14(2,8-12(18)19)16-10-5-6-11(17(20)21)13-9(10)4-3-7-15-13/h3-7,16H,8H2,1-2H3,(H,18,19)
InChIKeyBLEDJKFBEPMXJF-UHFFFAOYSA-N
XLogP2.81
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.81
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

3-[(8-nitroquinolin-5-yl)amino]propanoic acid
CID 43449368
3-[(8-nitroquinolin-5-yl)amino]butanoic acid
CID 43449375
2,3-dimethyl-2-N-(8-nitroquinolin-5-yl)butane-1,2-diamine
CID 115310850
2-cyclopropyl-2-N-(8-nitroquinolin-5-yl)propane-1,2-diamine
CID 115308115
3-[(8-nitroquinolin-5-yl)amino]propan-1-ol
CID 43386308
N-(2-methylsulfanylethyl)-8-nitroquinolin-5-amine
CID 60661616
2-ethyl-1-N-(8-nitroquinolin-5-yl)butane-1,2-diamine
CID 115306174
8-nitro-N-propan-2-ylquinolin-5-amine
CID 43449523
2-hydroxy-3-[(8-nitroquinolin-5-yl)amino]propanamide
CID 106170758
N-(2,2-dimethoxyethyl)-8-nitroquinolin-5-amine
CID 107390120
N-(3-methoxypropyl)-8-nitroquinolin-5-amine
CID 43386307
1-[2-[(8-nitroquinolin-5-yl)amino]ethylamino]propan-2-ol
CID 104594236

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(8-nitroquinolin-5-yl)amino]butanoic acid?
The IUPAC name of 3-methyl-3-[(8-nitroquinolin-5-yl)amino]butanoic acid (CID 64700007) is 3-methyl-3-[(8-nitroquinolin-5-yl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[(8-nitroquinolin-5-yl)amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[(8-nitroquinolin-5-yl)amino]butanoic acid is CC(C)(CC(=O)O)Nc1ccc([N+](=O)[O-])c2ncccc12.
What is the InChIKey of 3-methyl-3-[(8-nitroquinolin-5-yl)amino]butanoic acid?
The InChIKey is BLEDJKFBEPMXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-14(2,8-12(18)19)16-10-5-6-11(17(20)21)13-9(10)4-3-7-15-13/h3-7,16H,8H2,1-2H3,(H,18,19).
What are the key properties of 3-methyl-3-[(8-nitroquinolin-5-yl)amino]butanoic acid?
3-methyl-3-[(8-nitroquinolin-5-yl)amino]butanoic acid has a molecular weight of 289.29 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(8-nitroquinolin-5-yl)amino]butanoic acid is sourced from PubChem (CID 64700007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).