N-(2-aminocycloheptyl)-3-bromo-N-phenylpropanamide

C16H23BrN2O — CID 21315007

IUPACN-(2-aminocycloheptyl)-3-bromo-N-phenylpropanamide
SMILESNC1CCCCCC1N(C(=O)CCBr)c1ccccc1
InChIInChI=1S/C16H23BrN2O/c17-12-11-16(20)19(13-7-3-1-4-8-13)15-10-6-2-5-9-14(15)18/h1,3-4,7-8,14-15H,2,5-6,9-12,18H2
InChIKeyKJSIUNNTUSLFGJ-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.46
Rot. Bonds4

About N-(2-aminocycloheptyl)-3-bromo-N-phenylpropanamide

N-(2-aminocycloheptyl)-3-bromo-N-phenylpropanamide (PubChem CID 21315007) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is N-(2-aminocycloheptyl)-3-bromo-N-phenylpropanamide.

Molecular Properties

Compound NameN-(2-aminocycloheptyl)-3-bromo-N-phenylpropanamide
PubChem CID21315007
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC NameN-(2-aminocycloheptyl)-3-bromo-N-phenylpropanamide
SMILESNC1CCCCCC1N(C(=O)CCBr)c1ccccc1
InChIInChI=1S/C16H23BrN2O/c17-12-11-16(20)19(13-7-3-1-4-8-13)15-10-6-2-5-9-14(15)18/h1,3-4,7-8,14-15H,2,5-6,9-12,18H2
InChIKeyKJSIUNNTUSLFGJ-UHFFFAOYSA-N
XLogP3.46
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminocycloheptyl)-3-bromo-N-phenylpropanamide?
The IUPAC name of N-(2-aminocycloheptyl)-3-bromo-N-phenylpropanamide (CID 21315007) is N-(2-aminocycloheptyl)-3-bromo-N-phenylpropanamide.
What is the SMILES notation for N-(2-aminocycloheptyl)-3-bromo-N-phenylpropanamide?
The canonical SMILES for N-(2-aminocycloheptyl)-3-bromo-N-phenylpropanamide is NC1CCCCCC1N(C(=O)CCBr)c1ccccc1.
What is the InChIKey of N-(2-aminocycloheptyl)-3-bromo-N-phenylpropanamide?
The InChIKey is KJSIUNNTUSLFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c17-12-11-16(20)19(13-7-3-1-4-8-13)15-10-6-2-5-9-14(15)18/h1,3-4,7-8,14-15H,2,5-6,9-12,18H2.
What are the key properties of N-(2-aminocycloheptyl)-3-bromo-N-phenylpropanamide?
N-(2-aminocycloheptyl)-3-bromo-N-phenylpropanamide has a molecular weight of 339.28 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminocycloheptyl)-3-bromo-N-phenylpropanamide is sourced from PubChem (CID 21315007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).