N-(1,4-dioxan-2-ylmethyl)-3-nitroquinolin-4-amine

C14H15N3O4 — CID 103964000

IUPACN-(1,4-dioxan-2-ylmethyl)-3-nitroquinolin-4-amine
SMILESO=[N+]([O-])c1cnc2ccccc2c1NCC1COCCO1
InChIInChI=1S/C14H15N3O4/c18-17(19)13-8-15-12-4-2-1-3-11(12)14(13)16-7-10-9-20-5-6-21-10/h1-4,8,10H,5-7,9H2,(H,15,16)
InChIKeyOKTSMGHUVRWNTL-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.97
Rot. Bonds4

About N-(1,4-dioxan-2-ylmethyl)-3-nitroquinolin-4-amine

N-(1,4-dioxan-2-ylmethyl)-3-nitroquinolin-4-amine (PubChem CID 103964000) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-3-nitroquinolin-4-amine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-3-nitroquinolin-4-amine
PubChem CID103964000
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-3-nitroquinolin-4-amine
SMILESO=[N+]([O-])c1cnc2ccccc2c1NCC1COCCO1
InChIInChI=1S/C14H15N3O4/c18-17(19)13-8-15-12-4-2-1-3-11(12)14(13)16-7-10-9-20-5-6-21-10/h1-4,8,10H,5-7,9H2,(H,15,16)
InChIKeyOKTSMGHUVRWNTL-UHFFFAOYSA-N
XLogP1.97
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(1,4-dioxan-2-ylmethyl)quinoxalin-2-amine
CID 47292946
N-(1,4-dioxan-2-ylmethyl)-2-(2-nitrophenyl)ethanamine
CID 63061940
N-(2-bromoprop-2-enyl)-3-nitroquinolin-4-amine
CID 113465098
4-[[(3-nitroquinolin-4-yl)amino]methyl]phenol
CID 171398102
3-nitro-N-(2-pyrrolidin-1-ylethyl)quinolin-4-amine
CID 103964055
N-(2-methoxy-2-methylpropyl)-3-nitroquinolin-4-amine
CID 104762572
3-[(3-nitroquinolin-4-yl)amino]propanamide
CID 103963977
N-[[(2R)-1,4-dioxan-2-yl]methyl]-3-methyl-4-nitroaniline
CID 93423975
N-[2-(furan-2-yl)ethyl]-3-nitroquinolin-4-amine
CID 103963999
6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carbonitrile
CID 103471345
6-(1,4-dioxan-2-ylmethylamino)-5-nitropyridine-3-carboxylic acid
CID 81438444
N-(3-methylpentan-3-yl)-3-nitroquinolin-4-amine
CID 106329770

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3-nitroquinolin-4-amine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-3-nitroquinolin-4-amine (CID 103964000) is N-(1,4-dioxan-2-ylmethyl)-3-nitroquinolin-4-amine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-3-nitroquinolin-4-amine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-3-nitroquinolin-4-amine is O=[N+]([O-])c1cnc2ccccc2c1NCC1COCCO1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-3-nitroquinolin-4-amine?
The InChIKey is OKTSMGHUVRWNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c18-17(19)13-8-15-12-4-2-1-3-11(12)14(13)16-7-10-9-20-5-6-21-10/h1-4,8,10H,5-7,9H2,(H,15,16).
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-3-nitroquinolin-4-amine?
N-(1,4-dioxan-2-ylmethyl)-3-nitroquinolin-4-amine has a molecular weight of 289.29 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-3-nitroquinolin-4-amine is sourced from PubChem (CID 103964000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).