1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-methoxy-5-nitrophenyl)piperidin-1-ium-4-amine

C20H28N3O3+ — CID 11898910

IUPAC1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-methoxy-5-nitrophenyl)piperidin-1-ium-4-amine
SMILESCOc1ccc([N+](=O)[O-])cc1NC1CC[NH+](C[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C20H27N3O3/c1-26-20-5-4-18(23(24)25)12-19(20)21-17-6-8-22(9-7-17)13-16-11-14-2-3-15(16)10-14/h2-5,12,14-17,21H,6-11,13H2,1H3/p+1/t14-,15+,16+/m1/s1
InChIKeyUEORSABWIKKTGT-PMPSAXMXSA-O
MW358.46 g/mol
LogP2.27
Rot. Bonds6

About 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-methoxy-5-nitrophenyl)piperidin-1-ium-4-amine

1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-methoxy-5-nitrophenyl)piperidin-1-ium-4-amine (PubChem CID 11898910) has the molecular formula C20H28N3O3+ and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-methoxy-5-nitrophenyl)piperidin-1-ium-4-amine.

Molecular Properties

Compound Name1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-methoxy-5-nitrophenyl)piperidin-1-ium-4-amine
PubChem CID11898910
Molecular FormulaC20H28N3O3+
Molecular Weight358.46 g/mol
Exact Mass358.21
IUPAC Name1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-methoxy-5-nitrophenyl)piperidin-1-ium-4-amine
SMILESCOc1ccc([N+](=O)[O-])cc1NC1CC[NH+](C[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C20H27N3O3/c1-26-20-5-4-18(23(24)25)12-19(20)21-17-6-8-22(9-7-17)13-16-11-14-2-3-15(16)10-14/h2-5,12,14-17,21H,6-11,13H2,1H3/p+1/t14-,15+,16+/m1/s1
InChIKeyUEORSABWIKKTGT-PMPSAXMXSA-O
XLogP2.27
TPSA68.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
CID 119153420
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 18389512
N-(2-methoxy-5-nitrophenyl)-1,1-dioxothian-4-amine
CID 43717817
1-N-(2-methoxy-5-nitrophenyl)cyclohexane-1,3-diamine
CID 79458282
N-(2-methoxy-5-nitrophenyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658389
1-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3-bromo-4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 11861509
3-(2-methoxy-4-nitrophenoxy)-N-methylcyclobutan-1-amine
CID 66352664
N-(2-methoxy-5-nitrophenyl)-4-methylthiolan-3-amine
CID 114285156
N-(2-methoxy-5-nitrophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine
CID 2981366
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine-1,4-diium
CID 11897053
2-methoxy-N-(3-methoxycyclohexyl)-4-nitroaniline
CID 103826250
methyl 2-(cyclopropylamino)-4-nitrobenzoate
CID 142792766

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-methoxy-5-nitrophenyl)piperidin-1-ium-4-amine?
The IUPAC name of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-methoxy-5-nitrophenyl)piperidin-1-ium-4-amine (CID 11898910) is 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-methoxy-5-nitrophenyl)piperidin-1-ium-4-amine.
What is the SMILES notation for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-methoxy-5-nitrophenyl)piperidin-1-ium-4-amine?
The canonical SMILES for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-methoxy-5-nitrophenyl)piperidin-1-ium-4-amine is COc1ccc([N+](=O)[O-])cc1NC1CC[NH+](C[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1.
What is the InChIKey of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-methoxy-5-nitrophenyl)piperidin-1-ium-4-amine?
The InChIKey is UEORSABWIKKTGT-PMPSAXMXSA-O. The full InChI is InChI=1S/C20H27N3O3/c1-26-20-5-4-18(23(24)25)12-19(20)21-17-6-8-22(9-7-17)13-16-11-14-2-3-15(16)10-14/h2-5,12,14-17,21H,6-11,13H2,1H3/p+1/t14-,15+,16+/m1/s1.
What are the key properties of 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-methoxy-5-nitrophenyl)piperidin-1-ium-4-amine?
1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-methoxy-5-nitrophenyl)piperidin-1-ium-4-amine has a molecular weight of 358.46 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-N-(2-methoxy-5-nitrophenyl)piperidin-1-ium-4-amine is sourced from PubChem (CID 11898910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).