N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylcyclopentan-1-amine

C15H20BrNO2 — CID 64908855

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylcyclopentan-1-amine
SMILESCC1CCC(NCc2cc3c(cc2Br)OCO3)C1C
InChIInChI=1S/C15H20BrNO2/c1-9-3-4-13(10(9)2)17-7-11-5-14-15(6-12(11)16)19-8-18-14/h5-6,9-10,13,17H,3-4,7-8H2,1-2H3
InChIKeyZBGVCRHESIWWGD-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.70
Rot. Bonds3

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylcyclopentan-1-amine

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylcyclopentan-1-amine (PubChem CID 64908855) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylcyclopentan-1-amine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylcyclopentan-1-amine
PubChem CID64908855
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylcyclopentan-1-amine
SMILESCC1CCC(NCc2cc3c(cc2Br)OCO3)C1C
InChIInChI=1S/C15H20BrNO2/c1-9-3-4-13(10(9)2)17-7-11-5-14-15(6-12(11)16)19-8-18-14/h5-6,9-10,13,17H,3-4,7-8H2,1-2H3
InChIKeyZBGVCRHESIWWGD-UHFFFAOYSA-N
XLogP3.70
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylcyclopentan-1-amine?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylcyclopentan-1-amine (CID 64908855) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylcyclopentan-1-amine.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylcyclopentan-1-amine?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylcyclopentan-1-amine is CC1CCC(NCc2cc3c(cc2Br)OCO3)C1C.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylcyclopentan-1-amine?
The InChIKey is ZBGVCRHESIWWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-9-3-4-13(10(9)2)17-7-11-5-14-15(6-12(11)16)19-8-18-14/h5-6,9-10,13,17H,3-4,7-8H2,1-2H3.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylcyclopentan-1-amine?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylcyclopentan-1-amine has a molecular weight of 326.23 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylcyclopentan-1-amine is sourced from PubChem (CID 64908855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).