N-(2-bromoethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclopentanamine

C16H25BrN2O — CID 80672726

IUPACN-(2-bromoethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclopentanamine
SMILESCOc1c(C)cnc(CN(CCBr)C2CCCC2)c1C
InChIInChI=1S/C16H25BrN2O/c1-12-10-18-15(13(2)16(12)20-3)11-19(9-8-17)14-6-4-5-7-14/h10,14H,4-9,11H2,1-3H3
InChIKeyREPHGVIYQOZXOF-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.85
Rot. Bonds6

About N-(2-bromoethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclopentanamine

N-(2-bromoethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclopentanamine (PubChem CID 80672726) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclopentanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclopentanamine
PubChem CID80672726
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC NameN-(2-bromoethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclopentanamine
SMILESCOc1c(C)cnc(CN(CCBr)C2CCCC2)c1C
InChIInChI=1S/C16H25BrN2O/c1-12-10-18-15(13(2)16(12)20-3)11-19(9-8-17)14-6-4-5-7-14/h10,14H,4-9,11H2,1-3H3
InChIKeyREPHGVIYQOZXOF-UHFFFAOYSA-N
XLogP3.85
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromoethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclopentanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclopentanamine (CID 80672726) is N-(2-bromoethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclopentanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclopentanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclopentanamine is COc1c(C)cnc(CN(CCBr)C2CCCC2)c1C.
What is the InChIKey of N-(2-bromoethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclopentanamine?
The InChIKey is REPHGVIYQOZXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-12-10-18-15(13(2)16(12)20-3)11-19(9-8-17)14-6-4-5-7-14/h10,14H,4-9,11H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclopentanamine?
N-(2-bromoethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclopentanamine has a molecular weight of 341.29 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclopentanamine is sourced from PubChem (CID 80672726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).