N-(2-cyclopropyloxan-4-yl)-2-methyl-6-nitroquinolin-4-amine

C18H21N3O3 — CID 133473539

IUPACN-(2-cyclopropyloxan-4-yl)-2-methyl-6-nitroquinolin-4-amine
SMILESCc1cc(NC2CCOC(C3CC3)C2)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C18H21N3O3/c1-11-8-17(15-10-14(21(22)23)4-5-16(15)19-11)20-13-6-7-24-18(9-13)12-2-3-12/h4-5,8,10,12-13,18H,2-3,6-7,9H2,1H3,(H,19,20)
InChIKeyKLPAUVBDFSNNEM-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.82
Rot. Bonds4

About N-(2-cyclopropyloxan-4-yl)-2-methyl-6-nitroquinolin-4-amine

N-(2-cyclopropyloxan-4-yl)-2-methyl-6-nitroquinolin-4-amine (PubChem CID 133473539) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is N-(2-cyclopropyloxan-4-yl)-2-methyl-6-nitroquinolin-4-amine.

Molecular Properties

Compound NameN-(2-cyclopropyloxan-4-yl)-2-methyl-6-nitroquinolin-4-amine
PubChem CID133473539
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC NameN-(2-cyclopropyloxan-4-yl)-2-methyl-6-nitroquinolin-4-amine
SMILESCc1cc(NC2CCOC(C3CC3)C2)c2cc([N+](=O)[O-])ccc2n1
InChIInChI=1S/C18H21N3O3/c1-11-8-17(15-10-14(21(22)23)4-5-16(15)19-11)20-13-6-7-24-18(9-13)12-2-3-12/h4-5,8,10,12-13,18H,2-3,6-7,9H2,1H3,(H,19,20)
InChIKeyKLPAUVBDFSNNEM-UHFFFAOYSA-N
XLogP3.82
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
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

2-[(2-cyclopropyloxan-4-yl)amino]-6-nitroquinoline-4-carbonitrile
CID 133473613
N-(2-cyclopropyloxan-4-yl)-6-nitroquinolin-2-amine
CID 133473708
N-(2-cyclopropyloxan-4-yl)-3-methyl-5-nitropyridin-2-amine
CID 133473587
2-cyclopropyl-N-(4-iodo-2-nitrophenyl)oxan-4-amine
CID 133473641
2-methyl-6-nitroquinolin-4-amine
CID 11735841
4-[(2-cyclopropyloxan-4-yl)amino]-N-methyl-3-nitrobenzamide
CID 133473610
2-[(2-cyclopropyloxan-4-yl)amino]-5-nitropyridine-3-carboxamide
CID 133473749
6-bromo-N-(2-cyclopropyloxan-4-yl)quinolin-4-amine
CID 133473645
2-[(2-methyl-6-nitroquinolin-4-yl)amino]propan-1-ol
CID 75520155
N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-6-nitroquinolin-4-amine
CID 75476726
N-(3-cyclopropylcyclohexyl)-2-methyl-4-nitroaniline
CID 64594683
2-methyl-6-nitroquinoline-4-carboxylic acid
CID 16637250

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropyloxan-4-yl)-2-methyl-6-nitroquinolin-4-amine?
The IUPAC name of N-(2-cyclopropyloxan-4-yl)-2-methyl-6-nitroquinolin-4-amine (CID 133473539) is N-(2-cyclopropyloxan-4-yl)-2-methyl-6-nitroquinolin-4-amine.
What is the SMILES notation for N-(2-cyclopropyloxan-4-yl)-2-methyl-6-nitroquinolin-4-amine?
The canonical SMILES for N-(2-cyclopropyloxan-4-yl)-2-methyl-6-nitroquinolin-4-amine is Cc1cc(NC2CCOC(C3CC3)C2)c2cc([N+](=O)[O-])ccc2n1.
What is the InChIKey of N-(2-cyclopropyloxan-4-yl)-2-methyl-6-nitroquinolin-4-amine?
The InChIKey is KLPAUVBDFSNNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-11-8-17(15-10-14(21(22)23)4-5-16(15)19-11)20-13-6-7-24-18(9-13)12-2-3-12/h4-5,8,10,12-13,18H,2-3,6-7,9H2,1H3,(H,19,20).
What are the key properties of N-(2-cyclopropyloxan-4-yl)-2-methyl-6-nitroquinolin-4-amine?
N-(2-cyclopropyloxan-4-yl)-2-methyl-6-nitroquinolin-4-amine has a molecular weight of 327.38 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropyloxan-4-yl)-2-methyl-6-nitroquinolin-4-amine is sourced from PubChem (CID 133473539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).