1-(2-bicyclo[2.2.1]heptanyl)-N-[(5-chloro-2-nitrophenyl)methyl]methanamine

C15H19ClN2O2 — CID 78998768

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-N-[(5-chloro-2-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(Cl)cc1CNCC1CC2CCC1C2
InChIInChI=1S/C15H19ClN2O2/c16-14-3-4-15(18(19)20)13(7-14)9-17-8-12-6-10-1-2-11(12)5-10/h3-4,7,10-12,17H,1-2,5-6,8-9H2
InChIKeyJLEUZPYQOWLNJB-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.77
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]heptanyl)-N-[(5-chloro-2-nitrophenyl)methyl]methanamine

1-(2-bicyclo[2.2.1]heptanyl)-N-[(5-chloro-2-nitrophenyl)methyl]methanamine (PubChem CID 78998768) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-N-[(5-chloro-2-nitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-N-[(5-chloro-2-nitrophenyl)methyl]methanamine
PubChem CID78998768
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-N-[(5-chloro-2-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1ccc(Cl)cc1CNCC1CC2CCC1C2
InChIInChI=1S/C15H19ClN2O2/c16-14-3-4-15(18(19)20)13(7-14)9-17-8-12-6-10-1-2-11(12)5-10/h3-4,7,10-12,17H,1-2,5-6,8-9H2
InChIKeyJLEUZPYQOWLNJB-UHFFFAOYSA-N
XLogP3.77
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-(2-bicyclo[2.2.1]heptanyl)-N-[(2,5-difluorophenyl)methyl]methanamine
CID 62733927
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174367
N-[(5-chloro-2-nitrophenyl)methyl]-2-cyclopentylethanamine
CID 78998881
N-[(5-chloro-2-nitrophenyl)methyl]-2-cyclopropyloxolan-3-amine
CID 103580888
3-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-4-fluorobenzoic acid
CID 107452887
N-(2-bicyclo[2.2.1]heptanylmethyl)-3-methyl-4-nitroaniline
CID 63682342
1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine
CID 115980466
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 78998989
1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735815
N-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine
CID 78998853
N-[(5-chloro-2-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 78998746

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-N-[(5-chloro-2-nitrophenyl)methyl]methanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-N-[(5-chloro-2-nitrophenyl)methyl]methanamine (CID 78998768) is 1-(2-bicyclo[2.2.1]heptanyl)-N-[(5-chloro-2-nitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-N-[(5-chloro-2-nitrophenyl)methyl]methanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-N-[(5-chloro-2-nitrophenyl)methyl]methanamine is O=[N+]([O-])c1ccc(Cl)cc1CNCC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-N-[(5-chloro-2-nitrophenyl)methyl]methanamine?
The InChIKey is JLEUZPYQOWLNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c16-14-3-4-15(18(19)20)13(7-14)9-17-8-12-6-10-1-2-11(12)5-10/h3-4,7,10-12,17H,1-2,5-6,8-9H2.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-N-[(5-chloro-2-nitrophenyl)methyl]methanamine?
1-(2-bicyclo[2.2.1]heptanyl)-N-[(5-chloro-2-nitrophenyl)methyl]methanamine has a molecular weight of 294.78 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-N-[(5-chloro-2-nitrophenyl)methyl]methanamine is sourced from PubChem (CID 78998768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).