1-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]methanamine

C16H23N3O2 — CID 103185680

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]methanamine
SMILESCc1cnc(CNCC2CC3CCC2C3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O2/c1-10-7-18-15(11(2)16(10)19(20)21)9-17-8-14-6-12-3-4-13(14)5-12/h7,12-14,17H,3-6,8-9H2,1-2H3
InChIKeyWBUGGEBDXNBURT-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.13
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]methanamine

1-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]methanamine (PubChem CID 103185680) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]methanamine
PubChem CID103185680
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]methanamine
SMILESCc1cnc(CNCC2CC3CCC2C3)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O2/c1-10-7-18-15(11(2)16(10)19(20)21)9-17-8-14-6-12-3-4-13(14)5-12/h7,12-14,17H,3-6,8-9H2,1-2H3
InChIKeyWBUGGEBDXNBURT-UHFFFAOYSA-N
XLogP3.13
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.13
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'}

Analyze 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]methanamine with MolForge

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]methanamine
CID 63681622
3-[[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]methyl]cyclohexan-1-ol
CID 106132301
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 106025324
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 103185558
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]oxolan-3-amine
CID 103185781
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]-2,2-difluoropropan-1-ol
CID 106176389
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine
CID 103185857
1-(2-bicyclo[2.2.1]heptanyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275478
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine
CID 103185569
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine
CID 103185555
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]cyclohex-3-en-1-amine
CID 103185738
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylsulfinylpropan-1-amine
CID 103185873

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]methanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]methanamine (CID 103185680) is 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]methanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]methanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]methanamine is Cc1cnc(CNCC2CC3CCC2C3)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]methanamine?
The InChIKey is WBUGGEBDXNBURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-10-7-18-15(11(2)16(10)19(20)21)9-17-8-14-6-12-3-4-13(14)5-12/h7,12-14,17H,3-6,8-9H2,1-2H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]methanamine?
1-(2-bicyclo[2.2.1]heptanyl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]methanamine has a molecular weight of 289.38 g/mol, XLogP of 3.13, 5 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]heptanyl)-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]methanamine is sourced from PubChem (CID 103185680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).