1-[3-(5-methyl-2-nitrophenoxy)propyl]azepane;oxalic acid

C18H26N2O7 — CID 2944396

IUPAC1-[3-(5-methyl-2-nitrophenoxy)propyl]azepane;oxalic acid
SMILESCc1ccc([N+](=O)[O-])c(OCCCN2CCCCCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C16H24N2O3.C2H2O4/c1-14-7-8-15(18(19)20)16(13-14)21-12-6-11-17-9-4-2-3-5-10-17;3-1(4)2(5)6/h7-8,13H,2-6,9-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyWVXFMZFWNFNFAR-UHFFFAOYSA-N
MW382.41 g/mol
LogP2.70
Rot. Bonds6

About 1-[3-(5-methyl-2-nitrophenoxy)propyl]azepane;oxalic acid

1-[3-(5-methyl-2-nitrophenoxy)propyl]azepane;oxalic acid (PubChem CID 2944396) has the molecular formula C18H26N2O7 and a molecular weight of 382.41 g/mol. Its IUPAC name is 1-[3-(5-methyl-2-nitrophenoxy)propyl]azepane;oxalic acid.

Molecular Properties

Compound Name1-[3-(5-methyl-2-nitrophenoxy)propyl]azepane;oxalic acid
PubChem CID2944396
Molecular FormulaC18H26N2O7
Molecular Weight382.41 g/mol
Exact Mass382.17
IUPAC Name1-[3-(5-methyl-2-nitrophenoxy)propyl]azepane;oxalic acid
SMILESCc1ccc([N+](=O)[O-])c(OCCCN2CCCCCC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C16H24N2O3.C2H2O4/c1-14-7-8-15(18(19)20)16(13-14)21-12-6-11-17-9-4-2-3-5-10-17;3-1(4)2(5)6/h7-8,13H,2-6,9-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyWVXFMZFWNFNFAR-UHFFFAOYSA-N
XLogP2.70
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-1-[4-(2-nitrophenoxy)butyl]piperidine oxalate
CID 2888587
4-[2-(3-Methyl-4-nitrophenoxy)ethyl]morpholine oxalate
CID 2922244
N-(tert-butyl)-4-(4-methyl-2-nitrophenoxy)-1-butanamine oxalate
CID 2922283
4-[3-(4-Methyl-2-nitrophenoxy)propyl]morpholine oxalate
CID 2922754
Tert-butyl{2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl}amine oxalate
CID 2922888
1-[2-(3-Methyl-4-nitrophenoxy)ethyl]pyrrolidine oxalate
CID 2922937
N-{2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl}-1-butanamine oxalate
CID 2923154
1-{2-[2-(4-Methyl-2-nitrophenoxy)ethoxy]ethyl}piperidine oxalate
CID 2923378
(3-Methoxypropyl)[2-(4-methyl-2-nitrophenoxy)ethyl]amine oxalate
CID 2923493
N-(2-methoxyethyl)-4-(4-methyl-2-nitrophenoxy)-1-butanamine oxalate
CID 2923634
(3-Methoxypropyl){2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl}amine oxalate
CID 2924428
CID 2935425
CID 2935425

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methyl-2-nitrophenoxy)propyl]azepane;oxalic acid?
The IUPAC name of 1-[3-(5-methyl-2-nitrophenoxy)propyl]azepane;oxalic acid (CID 2944396) is 1-[3-(5-methyl-2-nitrophenoxy)propyl]azepane;oxalic acid.
What is the SMILES notation for 1-[3-(5-methyl-2-nitrophenoxy)propyl]azepane;oxalic acid?
The canonical SMILES for 1-[3-(5-methyl-2-nitrophenoxy)propyl]azepane;oxalic acid is Cc1ccc([N+](=O)[O-])c(OCCCN2CCCCCC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[3-(5-methyl-2-nitrophenoxy)propyl]azepane;oxalic acid?
The InChIKey is WVXFMZFWNFNFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3.C2H2O4/c1-14-7-8-15(18(19)20)16(13-14)21-12-6-11-17-9-4-2-3-5-10-17;3-1(4)2(5)6/h7-8,13H,2-6,9-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[3-(5-methyl-2-nitrophenoxy)propyl]azepane;oxalic acid?
1-[3-(5-methyl-2-nitrophenoxy)propyl]azepane;oxalic acid has a molecular weight of 382.41 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-methyl-2-nitrophenoxy)propyl]azepane;oxalic acid is sourced from PubChem (CID 2944396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).