(1R,2R,4S)-N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)bicyclo[2.2.1]heptan-2-amine

C17H23BrN2O2 — CID 118676164

IUPAC(1R,2R,4S)-N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)bicyclo[2.2.1]heptan-2-amine
SMILESCC(C)CN(c1ccc(Br)cc1[N+](=O)[O-])[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C17H23BrN2O2/c1-11(2)10-19(16-8-12-3-4-13(16)7-12)15-6-5-14(18)9-17(15)20(21)22/h5-6,9,11-13,16H,3-4,7-8,10H2,1-2H3/t12-,13+,16+/m0/s1
InChIKeyAUNMNPDXACPYSI-WOSRLPQWSA-N
MW367.29 g/mol
LogP5.01
Rot. Bonds5

About (1R,2R,4S)-N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)bicyclo[2.2.1]heptan-2-amine

(1R,2R,4S)-N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)bicyclo[2.2.1]heptan-2-amine (PubChem CID 118676164) has the molecular formula C17H23BrN2O2 and a molecular weight of 367.29 g/mol. Its IUPAC name is (1R,2R,4S)-N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)bicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,2R,4S)-N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)bicyclo[2.2.1]heptan-2-amine
PubChem CID118676164
Molecular FormulaC17H23BrN2O2
Molecular Weight367.29 g/mol
Exact Mass366.09
IUPAC Name(1R,2R,4S)-N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)bicyclo[2.2.1]heptan-2-amine
SMILESCC(C)CN(c1ccc(Br)cc1[N+](=O)[O-])[C@@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C17H23BrN2O2/c1-11(2)10-19(16-8-12-3-4-13(16)7-12)15-6-5-14(18)9-17(15)20(21)22/h5-6,9,11-13,16H,3-4,7-8,10H2,1-2H3/t12-,13+,16+/m0/s1
InChIKeyAUNMNPDXACPYSI-WOSRLPQWSA-N
XLogP5.01
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.29
LogP ≤ 55.01
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)bicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,2R,4S)-N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)bicyclo[2.2.1]heptan-2-amine (CID 118676164) is (1R,2R,4S)-N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)bicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,2R,4S)-N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)bicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,2R,4S)-N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)bicyclo[2.2.1]heptan-2-amine is CC(C)CN(c1ccc(Br)cc1[N+](=O)[O-])[C@@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of (1R,2R,4S)-N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)bicyclo[2.2.1]heptan-2-amine?
The InChIKey is AUNMNPDXACPYSI-WOSRLPQWSA-N. The full InChI is InChI=1S/C17H23BrN2O2/c1-11(2)10-19(16-8-12-3-4-13(16)7-12)15-6-5-14(18)9-17(15)20(21)22/h5-6,9,11-13,16H,3-4,7-8,10H2,1-2H3/t12-,13+,16+/m0/s1.
What are the key properties of (1R,2R,4S)-N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)bicyclo[2.2.1]heptan-2-amine?
(1R,2R,4S)-N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)bicyclo[2.2.1]heptan-2-amine has a molecular weight of 367.29 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)bicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 118676164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).