N,2-dimethyl-8-nitro-N-(oxan-2-ylmethyl)quinolin-4-amine

C17H21N3O3 — CID 133436864

IUPACN,2-dimethyl-8-nitro-N-(oxan-2-ylmethyl)quinolin-4-amine
SMILESCc1cc(N(C)CC2CCCCO2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C17H21N3O3/c1-12-10-16(19(2)11-13-6-3-4-9-23-13)14-7-5-8-15(20(21)22)17(14)18-12/h5,7-8,10,13H,3-4,6,9,11H2,1-2H3
InChIKeyFORZKKHKUOYLBX-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.46
Rot. Bonds4

About N,2-dimethyl-8-nitro-N-(oxan-2-ylmethyl)quinolin-4-amine

N,2-dimethyl-8-nitro-N-(oxan-2-ylmethyl)quinolin-4-amine (PubChem CID 133436864) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N,2-dimethyl-8-nitro-N-(oxan-2-ylmethyl)quinolin-4-amine.

Molecular Properties

Compound NameN,2-dimethyl-8-nitro-N-(oxan-2-ylmethyl)quinolin-4-amine
PubChem CID133436864
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN,2-dimethyl-8-nitro-N-(oxan-2-ylmethyl)quinolin-4-amine
SMILESCc1cc(N(C)CC2CCCCO2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C17H21N3O3/c1-12-10-16(19(2)11-13-6-3-4-9-23-13)14-7-5-8-15(20(21)22)17(14)18-12/h5,7-8,10,13H,3-4,6,9,11H2,1-2H3
InChIKeyFORZKKHKUOYLBX-UHFFFAOYSA-N
XLogP3.46
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.46
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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Related Compounds

N,2-dimethyl-N-[(4-morpholin-4-ylphenyl)methyl]-8-nitroquinolin-4-amine
CID 133436364
2-[methyl-(2-methyl-8-nitroquinolin-4-yl)amino]-N-propan-2-ylacetamide
CID 133436322
4-[methyl(oxan-2-ylmethyl)amino]-3-nitro-N-phenylbenzenesulfonamide
CID 133271804
2,4-dimethyl-8-nitroquinoline
CID 608736
3-N-methyl-2-nitro-3-N-(oxolan-2-ylmethyl)benzene-1,3-diamine
CID 80796745
6-chloro-N-methyl-3-nitro-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 61435734
N-methyl-2,6-dinitro-N-(oxan-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 133271735
[2-[methyl(oxolan-2-ylmethyl)amino]-5-nitrophenyl]methanol
CID 61431805
N-methyl-6-nitro-N-(oxan-2-ylmethyl)quinolin-2-amine
CID 133271741
N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyridin-2-amine
CID 133271782
4-N-methyl-4-N-(oxolan-2-ylmethyl)quinoline-4,8-diamine
CID 83061179
N-ethyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 133273815

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-8-nitro-N-(oxan-2-ylmethyl)quinolin-4-amine?
The IUPAC name of N,2-dimethyl-8-nitro-N-(oxan-2-ylmethyl)quinolin-4-amine (CID 133436864) is N,2-dimethyl-8-nitro-N-(oxan-2-ylmethyl)quinolin-4-amine.
What is the SMILES notation for N,2-dimethyl-8-nitro-N-(oxan-2-ylmethyl)quinolin-4-amine?
The canonical SMILES for N,2-dimethyl-8-nitro-N-(oxan-2-ylmethyl)quinolin-4-amine is Cc1cc(N(C)CC2CCCCO2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of N,2-dimethyl-8-nitro-N-(oxan-2-ylmethyl)quinolin-4-amine?
The InChIKey is FORZKKHKUOYLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-12-10-16(19(2)11-13-6-3-4-9-23-13)14-7-5-8-15(20(21)22)17(14)18-12/h5,7-8,10,13H,3-4,6,9,11H2,1-2H3.
What are the key properties of N,2-dimethyl-8-nitro-N-(oxan-2-ylmethyl)quinolin-4-amine?
N,2-dimethyl-8-nitro-N-(oxan-2-ylmethyl)quinolin-4-amine has a molecular weight of 315.37 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-8-nitro-N-(oxan-2-ylmethyl)quinolin-4-amine is sourced from PubChem (CID 133436864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).