N-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine

C17H26N2O3 — CID 2982342

IUPACN-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine
SMILESCCOc1ccc([N+](=O)[O-])cc1CNC1CCCCCCC1
InChIInChI=1S/C17H26N2O3/c1-2-22-17-11-10-16(19(20)21)12-14(17)13-18-15-8-6-4-3-5-7-9-15/h10-12,15,18H,2-9,13H2,1H3
InChIKeyRHYXKVVALUUMJH-UHFFFAOYSA-N
MW306.41 g/mol
LogP4.20
Rot. Bonds6

About N-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine

N-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine (PubChem CID 2982342) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is N-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine.

Molecular Properties

Compound NameN-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine
PubChem CID2982342
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC NameN-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine
SMILESCCOc1ccc([N+](=O)[O-])cc1CNC1CCCCCCC1
InChIInChI=1S/C17H26N2O3/c1-2-22-17-11-10-16(19(20)21)12-14(17)13-18-15-8-6-4-3-5-7-9-15/h10-12,15,18H,2-9,13H2,1H3
InChIKeyRHYXKVVALUUMJH-UHFFFAOYSA-N
XLogP4.20
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine?
The IUPAC name of N-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine (CID 2982342) is N-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine.
What is the SMILES notation for N-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine?
The canonical SMILES for N-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine is CCOc1ccc([N+](=O)[O-])cc1CNC1CCCCCCC1.
What is the InChIKey of N-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine?
The InChIKey is RHYXKVVALUUMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-2-22-17-11-10-16(19(20)21)12-14(17)13-18-15-8-6-4-3-5-7-9-15/h10-12,15,18H,2-9,13H2,1H3.
What are the key properties of N-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine?
N-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine has a molecular weight of 306.41 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine is sourced from PubChem (CID 2982342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).