N-(3-butoxypropyl)-6-nitroquinolin-2-amine

C16H21N3O3 — CID 78894533

IUPACN-(3-butoxypropyl)-6-nitroquinolin-2-amine
SMILESCCCCOCCCNc1ccc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C16H21N3O3/c1-2-3-10-22-11-4-9-17-16-8-5-13-12-14(19(20)21)6-7-15(13)18-16/h5-8,12H,2-4,9-11H2,1H3,(H,17,18)
InChIKeyTVMLVQSMZHXYDQ-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.76
Rot. Bonds9

About N-(3-butoxypropyl)-6-nitroquinolin-2-amine

N-(3-butoxypropyl)-6-nitroquinolin-2-amine (PubChem CID 78894533) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is N-(3-butoxypropyl)-6-nitroquinolin-2-amine.

Molecular Properties

Compound NameN-(3-butoxypropyl)-6-nitroquinolin-2-amine
PubChem CID78894533
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC NameN-(3-butoxypropyl)-6-nitroquinolin-2-amine
SMILESCCCCOCCCNc1ccc2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C16H21N3O3/c1-2-3-10-22-11-4-9-17-16-8-5-13-12-14(19(20)21)6-7-15(13)18-16/h5-8,12H,2-4,9-11H2,1H3,(H,17,18)
InChIKeyTVMLVQSMZHXYDQ-UHFFFAOYSA-N
XLogP3.76
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze N-(3-butoxypropyl)-6-nitroquinolin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-nitro-N-propylquinolin-2-amine
CID 43450859
5-[(6-nitroquinolin-2-yl)amino]pentan-1-ol
CID 107302495
N'-(6-nitroquinolin-2-yl)ethane-1,2-diamine
CID 43450811
N-(3-methylbutyl)-6-nitroquinolin-2-amine
CID 43450897
N-(2-ethylsulfinylethyl)-6-nitroquinolin-2-amine
CID 115631435
6-nitro-N-prop-2-ynylquinolin-2-amine
CID 55040690
N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-nitroquinolin-2-amine
CID 133459148
6-methyl-5-nitro-N-(3-propoxypropyl)pyridin-2-amine
CID 82944671
N-(3-methylpentan-2-yl)-6-nitroquinolin-2-amine
CID 61463580
6-nitro-N-pentan-2-ylquinolin-2-amine
CID 43450883
N,2-dimethyl-N'-(6-nitroquinolin-2-yl)propane-1,3-diamine
CID 115303024
N-[(3,5-dimethylpyrazolidin-4-yl)methyl]-6-nitroquinolin-2-amine
CID 133306017

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-6-nitroquinolin-2-amine?
The IUPAC name of N-(3-butoxypropyl)-6-nitroquinolin-2-amine (CID 78894533) is N-(3-butoxypropyl)-6-nitroquinolin-2-amine.
What is the SMILES notation for N-(3-butoxypropyl)-6-nitroquinolin-2-amine?
The canonical SMILES for N-(3-butoxypropyl)-6-nitroquinolin-2-amine is CCCCOCCCNc1ccc2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of N-(3-butoxypropyl)-6-nitroquinolin-2-amine?
The InChIKey is TVMLVQSMZHXYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-2-3-10-22-11-4-9-17-16-8-5-13-12-14(19(20)21)6-7-15(13)18-16/h5-8,12H,2-4,9-11H2,1H3,(H,17,18).
What are the key properties of N-(3-butoxypropyl)-6-nitroquinolin-2-amine?
N-(3-butoxypropyl)-6-nitroquinolin-2-amine has a molecular weight of 303.36 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-6-nitroquinolin-2-amine is sourced from PubChem (CID 78894533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).