N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperidin-3-amine

C15H21BrN2O2 — CID 61210655

IUPACN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperidin-3-amine
SMILESCN1CCCC(NCc2cc(Br)c3c(c2)OCCO3)C1
InChIInChI=1S/C15H21BrN2O2/c1-18-4-2-3-12(10-18)17-9-11-7-13(16)15-14(8-11)19-5-6-20-15/h7-8,12,17H,2-6,9-10H2,1H3
InChIKeyCBSICAXRHIJHJS-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.40
Rot. Bonds3

About N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperidin-3-amine

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperidin-3-amine (PubChem CID 61210655) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperidin-3-amine.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperidin-3-amine
PubChem CID61210655
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC NameN-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperidin-3-amine
SMILESCN1CCCC(NCc2cc(Br)c3c(c2)OCCO3)C1
InChIInChI=1S/C15H21BrN2O2/c1-18-4-2-3-12(10-18)17-9-11-7-13(16)15-14(8-11)19-5-6-20-15/h7-8,12,17H,2-6,9-10H2,1H3
InChIKeyCBSICAXRHIJHJS-UHFFFAOYSA-N
XLogP2.40
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-ethylcyclohexan-1-amine
CID 64743162
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylcyclopentan-1-amine
CID 115652898
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylcyclopentan-1-amine
CID 63278131
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxycyclobutan-1-amine
CID 104587817
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentanamine
CID 43087524
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43143928
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 112728524
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine
CID 43217019
1-methyl-N-[(1-methylpyrrol-3-yl)methyl]piperidin-3-amine
CID 66400036
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclohexanamine
CID 43216998
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43326765
N-[(3,4-dimethylphenyl)methyl]-1-methylpiperidin-3-amine
CID 61211231

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperidin-3-amine?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperidin-3-amine (CID 61210655) is N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperidin-3-amine.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperidin-3-amine?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperidin-3-amine is CN1CCCC(NCc2cc(Br)c3c(c2)OCCO3)C1.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperidin-3-amine?
The InChIKey is CBSICAXRHIJHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-18-4-2-3-12(10-18)17-9-11-7-13(16)15-14(8-11)19-5-6-20-15/h7-8,12,17H,2-6,9-10H2,1H3.
What are the key properties of N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperidin-3-amine?
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperidin-3-amine has a molecular weight of 341.25 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methylpiperidin-3-amine is sourced from PubChem (CID 61210655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).