3-(8-nitroquinolin-5-yl)-N-propylbutan-2-amine

C16H21N3O2 — CID 63199376

IUPAC3-(8-nitroquinolin-5-yl)-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)c1ccc([N+](=O)[O-])c2ncccc12
InChIInChI=1S/C16H21N3O2/c1-4-9-17-12(3)11(2)13-7-8-15(19(20)21)16-14(13)6-5-10-18-16/h5-8,10-12,17H,4,9H2,1-3H3
InChIKeyMBVIWCIZMMXMIE-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.63
Rot. Bonds6

About 3-(8-nitroquinolin-5-yl)-N-propylbutan-2-amine

3-(8-nitroquinolin-5-yl)-N-propylbutan-2-amine (PubChem CID 63199376) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-(8-nitroquinolin-5-yl)-N-propylbutan-2-amine.

Molecular Properties

Compound Name3-(8-nitroquinolin-5-yl)-N-propylbutan-2-amine
PubChem CID63199376
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3-(8-nitroquinolin-5-yl)-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)c1ccc([N+](=O)[O-])c2ncccc12
InChIInChI=1S/C16H21N3O2/c1-4-9-17-12(3)11(2)13-7-8-15(19(20)21)16-14(13)6-5-10-18-16/h5-8,10-12,17H,4,9H2,1-3H3
InChIKeyMBVIWCIZMMXMIE-UHFFFAOYSA-N
XLogP3.63
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.63
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

3-(8-nitroquinolin-4-yl)-N-propylbutan-2-amine
CID 83067409
N-methyl-3-(8-nitroquinolin-5-yl)butan-2-amine
CID 63199554
N-methyl-2-(8-nitroquinolin-5-yl)pentan-3-amine
CID 63561738
8-nitro-N-propan-2-ylquinolin-5-amine
CID 43449523
8-(3-chloropentan-2-yl)-5-nitroquinoline
CID 63562340
8-(3-bromopentan-2-yl)-5-nitroquinoline
CID 63559687
N-[2-(5-nitroquinolin-8-yl)oxyethyl]propan-1-amine
CID 60863686
N-(2,2-dimethoxyethyl)-8-nitroquinolin-5-amine
CID 107390120
2-(3-nitro-2-pyridinyl)-N-propylpentan-3-amine
CID 63562255
3-(4-nitro-1,3-benzothiazol-5-yl)-N-propylbutan-2-amine
CID 63199802
5-methylsulfanyl-8-nitroquinoline
CID 75480915
3-[(8-nitroquinolin-5-yl)amino]butanoic acid
CID 43449375

Frequently Asked Questions

What is the IUPAC name of 3-(8-nitroquinolin-5-yl)-N-propylbutan-2-amine?
The IUPAC name of 3-(8-nitroquinolin-5-yl)-N-propylbutan-2-amine (CID 63199376) is 3-(8-nitroquinolin-5-yl)-N-propylbutan-2-amine.
What is the SMILES notation for 3-(8-nitroquinolin-5-yl)-N-propylbutan-2-amine?
The canonical SMILES for 3-(8-nitroquinolin-5-yl)-N-propylbutan-2-amine is CCCNC(C)C(C)c1ccc([N+](=O)[O-])c2ncccc12.
What is the InChIKey of 3-(8-nitroquinolin-5-yl)-N-propylbutan-2-amine?
The InChIKey is MBVIWCIZMMXMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-9-17-12(3)11(2)13-7-8-15(19(20)21)16-14(13)6-5-10-18-16/h5-8,10-12,17H,4,9H2,1-3H3.
What are the key properties of 3-(8-nitroquinolin-5-yl)-N-propylbutan-2-amine?
3-(8-nitroquinolin-5-yl)-N-propylbutan-2-amine has a molecular weight of 287.36 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-nitroquinolin-5-yl)-N-propylbutan-2-amine is sourced from PubChem (CID 63199376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).