1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine

C16H20N2O3 — CID 119153420

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
SMILESCOc1ccc([N+](=O)[O-])cc1CNCC1CC2C=CC1C2
InChIInChI=1S/C16H20N2O3/c1-21-16-5-4-15(18(19)20)8-14(16)10-17-9-13-7-11-2-3-12(13)6-11/h2-5,8,11-13,17H,6-7,9-10H2,1H3
InChIKeyNSTGTVLZVMSRDB-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.91
Rot. Bonds6

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine

1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine (PubChem CID 119153420) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
PubChem CID119153420
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
SMILESCOc1ccc([N+](=O)[O-])cc1CNCC1CC2C=CC1C2
InChIInChI=1S/C16H20N2O3/c1-21-16-5-4-15(18(19)20)8-14(16)10-17-9-13-7-11-2-3-12(13)6-11/h2-5,8,11-13,17H,6-7,9-10H2,1H3
InChIKeyNSTGTVLZVMSRDB-UHFFFAOYSA-N
XLogP2.91
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
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-cyclopentyl-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
CID 43371036
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
2-methoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082616
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
2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082654
N-[(2-methoxy-5-nitrophenyl)methyl]cyclopentanamine
CID 43082634
3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol
CID 43393003
4-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120961729
4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol
CID 114331736
1-(2-methoxy-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82714383
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
N-[(2-methoxy-5-nitrophenyl)methyl]piperidin-1-amine
CID 83013548

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine (CID 119153420) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine is COc1ccc([N+](=O)[O-])cc1CNCC1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine?
The InChIKey is NSTGTVLZVMSRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-21-16-5-4-15(18(19)20)8-14(16)10-17-9-13-7-11-2-3-12(13)6-11/h2-5,8,11-13,17H,6-7,9-10H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine?
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine has a molecular weight of 288.35 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine is sourced from PubChem (CID 119153420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).