N,N-dimethyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidin-3-amine

C16H20N4O2 — CID 133437157

IUPACN,N-dimethyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidin-3-amine
SMILESCc1cc(N2CCC(N(C)C)C2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C16H20N4O2/c1-11-9-15(19-8-7-12(10-19)18(2)3)13-5-4-6-14(20(21)22)16(13)17-11/h4-6,9,12H,7-8,10H2,1-3H3
InChIKeyJFJAFBQMHQEFGE-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.59
Rot. Bonds3

About N,N-dimethyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidin-3-amine

N,N-dimethyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidin-3-amine (PubChem CID 133437157) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is N,N-dimethyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidin-3-amine
PubChem CID133437157
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC NameN,N-dimethyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidin-3-amine
SMILESCc1cc(N2CCC(N(C)C)C2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C16H20N4O2/c1-11-9-15(19-8-7-12(10-19)18(2)3)13-5-4-6-14(20(21)22)16(13)17-11/h4-6,9,12H,7-8,10H2,1-3H3
InChIKeyJFJAFBQMHQEFGE-UHFFFAOYSA-N
XLogP2.59
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidin-3-amine?
The IUPAC name of N,N-dimethyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidin-3-amine (CID 133437157) is N,N-dimethyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for N,N-dimethyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidin-3-amine?
The canonical SMILES for N,N-dimethyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidin-3-amine is Cc1cc(N2CCC(N(C)C)C2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of N,N-dimethyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidin-3-amine?
The InChIKey is JFJAFBQMHQEFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-11-9-15(19-8-7-12(10-19)18(2)3)13-5-4-6-14(20(21)22)16(13)17-11/h4-6,9,12H,7-8,10H2,1-3H3.
What are the key properties of N,N-dimethyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidin-3-amine?
N,N-dimethyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidin-3-amine has a molecular weight of 300.36 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 133437157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).