N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-amine

C14H19BrN2O2 — CID 107424188

IUPACN-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-amine
SMILESCC1(NCc2cc3c(cc2Br)OCCO3)CCNC1
InChIInChI=1S/C14H19BrN2O2/c1-14(2-3-16-9-14)17-8-10-6-12-13(7-11(10)15)19-5-4-18-12/h6-7,16-17H,2-5,8-9H2,1H3
InChIKeyRXXPIKNAXFXPJF-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.06
Rot. Bonds3

About N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-amine

N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-amine (PubChem CID 107424188) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-amine
PubChem CID107424188
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC NameN-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-amine
SMILESCC1(NCc2cc3c(cc2Br)OCCO3)CCNC1
InChIInChI=1S/C14H19BrN2O2/c1-14(2-3-16-9-14)17-8-10-6-12-13(7-11(10)15)19-5-4-18-12/h6-7,16-17H,2-5,8-9H2,1H3
InChIKeyRXXPIKNAXFXPJF-UHFFFAOYSA-N
XLogP2.06
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylcyclopentan-1-amine
CID 61365576
N-[(3-bromothiophen-2-yl)methyl]-3-methylpyrrolidin-3-amine
CID 107423728
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789
N-[(4-fluoro-2-methylphenyl)methyl]-3-methylpyrrolidin-3-amine
CID 107424604
N-[(4-chloro-2-fluorophenyl)methyl]-3-methylpyrrolidin-3-amine
CID 107423450
N-[(3,5-difluorophenyl)methyl]-3-methylpyrrolidin-3-amine
CID 107424600
N-[(2,3-dichlorophenyl)methyl]-3-methylpyrrolidin-3-amine
CID 107423899
3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxolan-3-amine
CID 115768675
3-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-3-amine
CID 107425897
1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 115279443
N-[(2-chloro-3-fluorophenyl)methyl]-3-methylpyrrolidin-3-amine
CID 107423886
[1-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylcyclohexyl]methanol
CID 62526215

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-amine?
The IUPAC name of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-amine (CID 107424188) is N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-amine.
What is the SMILES notation for N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-amine?
The canonical SMILES for N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-amine is CC1(NCc2cc3c(cc2Br)OCCO3)CCNC1.
What is the InChIKey of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-amine?
The InChIKey is RXXPIKNAXFXPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-14(2-3-16-9-14)17-8-10-6-12-13(7-11(10)15)19-5-4-18-12/h6-7,16-17H,2-5,8-9H2,1H3.
What are the key properties of N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-amine?
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-amine has a molecular weight of 327.22 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylpyrrolidin-3-amine is sourced from PubChem (CID 107424188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).