3-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide

C16H21N3O3 — CID 119723153

IUPAC3-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCN(Cc1ccccc1[N+](=O)[O-])C(=O)C1C2CCC(C2)C1N
InChIInChI=1S/C16H21N3O3/c1-18(9-12-4-2-3-5-13(12)19(21)22)16(20)14-10-6-7-11(8-10)15(14)17/h2-5,10-11,14-15H,6-9,17H2,1H3
InChIKeySWODLLWUXWVMCA-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.93
Rot. Bonds4

About 3-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide

3-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 119723153) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID119723153
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name3-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCN(Cc1ccccc1[N+](=O)[O-])C(=O)C1C2CCC(C2)C1N
InChIInChI=1S/C16H21N3O3/c1-18(9-12-4-2-3-5-13(12)19(21)22)16(20)14-10-6-7-11(8-10)15(14)17/h2-5,10-11,14-15H,6-9,17H2,1H3
InChIKeySWODLLWUXWVMCA-UHFFFAOYSA-N
XLogP1.93
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.93
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

9-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120985593
3-amino-N-methyl-N-(naphthalen-1-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 119707661
(1S,2R,4S)-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 129376999
(1S,2S,3R,4S)-3-amino-N-[(2-ethoxyphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 124865231
(2S,5R)-5-(aminomethyl)-N-methyl-N-[(2-nitrophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120787403
N-methyl-N-[(2-nitrophenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119723179
3-amino-N-[(2,4-difluorophenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119702990
N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
CID 46413108
1-N-cyclopropyl-4-N-methyl-4-N-[(2-nitrophenyl)methyl]benzene-1,4-dicarboxamide
CID 178070531
1-amino-N-methyl-N-[(2-nitrophenyl)methyl]cyclopentane-1-carboxamide
CID 60946127
N-methyl-N-[(2-nitrophenyl)methyl]but-2-enamide
CID 112726699
2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid
CID 119994912

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 3-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 119723153) is 3-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 3-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 3-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide is CN(Cc1ccccc1[N+](=O)[O-])C(=O)C1C2CCC(C2)C1N.
What is the InChIKey of 3-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is SWODLLWUXWVMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-18(9-12-4-2-3-5-13(12)19(21)22)16(20)14-10-6-7-11(8-10)15(14)17/h2-5,10-11,14-15H,6-9,17H2,1H3.
What are the key properties of 3-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
3-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 303.36 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-N-[(2-nitrophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 119723153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).