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

C17H27ClN2O3 — CID 2982341

IUPACN-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine;hydrochloride
SMILESCCOc1ccc([N+](=O)[O-])cc1CNC1CCCCCCC1.Cl
InChIInChI=1S/C17H26N2O3.ClH/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;1H
InChIKeyXVQUJBGMAOVKHK-UHFFFAOYSA-N
MW342.87 g/mol
LogP4.62
Rot. Bonds6

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

N-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine;hydrochloride (PubChem CID 2982341) has the molecular formula C17H27ClN2O3 and a molecular weight of 342.87 g/mol. Its IUPAC name is N-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine;hydrochloride.

Molecular Properties

Compound NameN-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine;hydrochloride
PubChem CID2982341
Molecular FormulaC17H27ClN2O3
Molecular Weight342.87 g/mol
Exact Mass342.17
IUPAC NameN-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine;hydrochloride
SMILESCCOc1ccc([N+](=O)[O-])cc1CNC1CCCCCCC1.Cl
InChIInChI=1S/C17H26N2O3.ClH/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;1H
InChIKeyXVQUJBGMAOVKHK-UHFFFAOYSA-N
XLogP4.62
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 54.62
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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Related Compounds

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[4-[(1R)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
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[4-[(1S)-1-(methylamino)-3-(4-nitrophenoxy)propyl]phenyl] N,N-dimethylcarbamate;hydrochloride
CID 68822327
N-methyl-6-nitro-spiro[2H-1benzopyran-2,1'-cyclohexane]-4-carbothioamide
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CID 2296969

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine;hydrochloride?
The IUPAC name of N-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine;hydrochloride (CID 2982341) is N-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine;hydrochloride.
What is the SMILES notation for N-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine;hydrochloride?
The canonical SMILES for N-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine;hydrochloride is CCOc1ccc([N+](=O)[O-])cc1CNC1CCCCCCC1.Cl.
What is the InChIKey of N-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine;hydrochloride?
The InChIKey is XVQUJBGMAOVKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3.ClH/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;1H.
What are the key properties of N-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine;hydrochloride?
N-[(2-ethoxy-5-nitrophenyl)methyl]cyclooctanamine;hydrochloride has a molecular weight of 342.87 g/mol, XLogP of 4.62, 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;hydrochloride is sourced from PubChem (CID 2982341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).