1-(6-nitroquinolin-2-yl)butan-2-amine

C13H15N3O2 — CID 63197200

IUPAC1-(6-nitroquinolin-2-yl)butan-2-amine
SMILESCCC(N)Cc1ccc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C13H15N3O2/c1-2-10(14)8-11-4-3-9-7-12(16(17)18)5-6-13(9)15-11/h3-7,10H,2,8,14H2,1H3
InChIKeyWKNLMFOELWGGKT-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.42
Rot. Bonds4

About 1-(6-nitroquinolin-2-yl)butan-2-amine

1-(6-nitroquinolin-2-yl)butan-2-amine (PubChem CID 63197200) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(6-nitroquinolin-2-yl)butan-2-amine.

Molecular Properties

Compound Name1-(6-nitroquinolin-2-yl)butan-2-amine
PubChem CID63197200
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name1-(6-nitroquinolin-2-yl)butan-2-amine
SMILESCCC(N)Cc1ccc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C13H15N3O2/c1-2-10(14)8-11-4-3-9-7-12(16(17)18)5-6-13(9)15-11/h3-7,10H,2,8,14H2,1H3
InChIKeyWKNLMFOELWGGKT-UHFFFAOYSA-N
XLogP2.42
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.42
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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Related Compounds

1-(6-nitroquinolin-2-yl)butan-2-ol
CID 63201553
4-methyl-3-(6-nitroquinolin-2-yl)pentan-2-amine
CID 63197337
N-(3-methylpentan-2-yl)-6-nitroquinolin-2-amine
CID 61463580
N-(3-ethylpentan-2-yl)-6-nitroquinolin-2-amine
CID 63839044
N-methyl-3-(6-nitroquinolin-2-yl)pentan-2-amine
CID 63200183
6-nitro-N-propylquinolin-2-amine
CID 43450859
2-(6-bromoquinolin-2-yl)-1-(4-nitrophenyl)ethanol
CID 71476922
2-(chloromethyl)-6,8-dimethylquinoline;2-(chloromethyl)-6-nitroquinoline
CID 67936345
N'-ethyl-N'-(6-nitroquinolin-2-yl)ethane-1,2-diamine
CID 114900667
6-nitro-N-pentan-2-ylquinolin-2-amine
CID 43450883
2-(2-methylpropoxy)-6-nitroquinoline
CID 155587922
2-(6-nitroquinolin-2-yl)pentanoic acid
CID 104571904

Frequently Asked Questions

What is the IUPAC name of 1-(6-nitroquinolin-2-yl)butan-2-amine?
The IUPAC name of 1-(6-nitroquinolin-2-yl)butan-2-amine (CID 63197200) is 1-(6-nitroquinolin-2-yl)butan-2-amine.
What is the SMILES notation for 1-(6-nitroquinolin-2-yl)butan-2-amine?
The canonical SMILES for 1-(6-nitroquinolin-2-yl)butan-2-amine is CCC(N)Cc1ccc2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of 1-(6-nitroquinolin-2-yl)butan-2-amine?
The InChIKey is WKNLMFOELWGGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-2-10(14)8-11-4-3-9-7-12(16(17)18)5-6-13(9)15-11/h3-7,10H,2,8,14H2,1H3.
What are the key properties of 1-(6-nitroquinolin-2-yl)butan-2-amine?
1-(6-nitroquinolin-2-yl)butan-2-amine has a molecular weight of 245.28 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitroquinolin-2-yl)butan-2-amine is sourced from PubChem (CID 63197200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).