2-chloro-3-nitro-N-[(2,2,4-trimethyl-1,3-dioxan-5-yl)methyl]-5,6,7,8-tetrahydroquinolin-4-amine

C17H24ClN3O4 — CID 175579373

IUPAC2-chloro-3-nitro-N-[(2,2,4-trimethyl-1,3-dioxan-5-yl)methyl]-5,6,7,8-tetrahydroquinolin-4-amine
SMILESCC1OC(C)(C)OCC1CNc1c2c(nc(Cl)c1[N+](=O)[O-])CCCC2
InChIInChI=1S/C17H24ClN3O4/c1-10-11(9-24-17(2,3)25-10)8-19-14-12-6-4-5-7-13(12)20-16(18)15(14)21(22)23/h10-11H,4-9H2,1-3H3,(H,19,20)
InChIKeyXCKRADCATBPODI-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.72
Rot. Bonds4

About 2-chloro-3-nitro-N-[(2,2,4-trimethyl-1,3-dioxan-5-yl)methyl]-5,6,7,8-tetrahydroquinolin-4-amine

2-chloro-3-nitro-N-[(2,2,4-trimethyl-1,3-dioxan-5-yl)methyl]-5,6,7,8-tetrahydroquinolin-4-amine (PubChem CID 175579373) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is 2-chloro-3-nitro-N-[(2,2,4-trimethyl-1,3-dioxan-5-yl)methyl]-5,6,7,8-tetrahydroquinolin-4-amine.

Molecular Properties

Compound Name2-chloro-3-nitro-N-[(2,2,4-trimethyl-1,3-dioxan-5-yl)methyl]-5,6,7,8-tetrahydroquinolin-4-amine
PubChem CID175579373
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Name2-chloro-3-nitro-N-[(2,2,4-trimethyl-1,3-dioxan-5-yl)methyl]-5,6,7,8-tetrahydroquinolin-4-amine
SMILESCC1OC(C)(C)OCC1CNc1c2c(nc(Cl)c1[N+](=O)[O-])CCCC2
InChIInChI=1S/C17H24ClN3O4/c1-10-11(9-24-17(2,3)25-10)8-19-14-12-6-4-5-7-13(12)20-16(18)15(14)21(22)23/h10-11H,4-9H2,1-3H3,(H,19,20)
InChIKeyXCKRADCATBPODI-UHFFFAOYSA-N
XLogP3.72
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 2-chloro-3-nitro-N-[(2,2,4-trimethyl-1,3-dioxan-5-yl)methyl]-5,6,7,8-tetrahydroquinolin-4-amine?
The IUPAC name of 2-chloro-3-nitro-N-[(2,2,4-trimethyl-1,3-dioxan-5-yl)methyl]-5,6,7,8-tetrahydroquinolin-4-amine (CID 175579373) is 2-chloro-3-nitro-N-[(2,2,4-trimethyl-1,3-dioxan-5-yl)methyl]-5,6,7,8-tetrahydroquinolin-4-amine.
What is the SMILES notation for 2-chloro-3-nitro-N-[(2,2,4-trimethyl-1,3-dioxan-5-yl)methyl]-5,6,7,8-tetrahydroquinolin-4-amine?
The canonical SMILES for 2-chloro-3-nitro-N-[(2,2,4-trimethyl-1,3-dioxan-5-yl)methyl]-5,6,7,8-tetrahydroquinolin-4-amine is CC1OC(C)(C)OCC1CNc1c2c(nc(Cl)c1[N+](=O)[O-])CCCC2.
What is the InChIKey of 2-chloro-3-nitro-N-[(2,2,4-trimethyl-1,3-dioxan-5-yl)methyl]-5,6,7,8-tetrahydroquinolin-4-amine?
The InChIKey is XCKRADCATBPODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-10-11(9-24-17(2,3)25-10)8-19-14-12-6-4-5-7-13(12)20-16(18)15(14)21(22)23/h10-11H,4-9H2,1-3H3,(H,19,20).
What are the key properties of 2-chloro-3-nitro-N-[(2,2,4-trimethyl-1,3-dioxan-5-yl)methyl]-5,6,7,8-tetrahydroquinolin-4-amine?
2-chloro-3-nitro-N-[(2,2,4-trimethyl-1,3-dioxan-5-yl)methyl]-5,6,7,8-tetrahydroquinolin-4-amine has a molecular weight of 369.85 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitro-N-[(2,2,4-trimethyl-1,3-dioxan-5-yl)methyl]-5,6,7,8-tetrahydroquinolin-4-amine is sourced from PubChem (CID 175579373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).