N-(bromomethyl)-N-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanamine

C11H14BrNO2 — CID 115262135

IUPACN-(bromomethyl)-N-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanamine
SMILESCc1cc2c(cc1CN(C)CBr)OCO2
InChIInChI=1S/C11H14BrNO2/c1-8-3-10-11(15-7-14-10)4-9(8)5-13(2)6-12/h3-4H,5-7H2,1-2H3
InChIKeyAFQFFUXNHNOAAT-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.51
Rot. Bonds3

About N-(bromomethyl)-N-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanamine

N-(bromomethyl)-N-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanamine (PubChem CID 115262135) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is N-(bromomethyl)-N-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanamine.

Molecular Properties

Compound NameN-(bromomethyl)-N-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanamine
PubChem CID115262135
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC NameN-(bromomethyl)-N-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanamine
SMILESCc1cc2c(cc1CN(C)CBr)OCO2
InChIInChI=1S/C11H14BrNO2/c1-8-3-10-11(15-7-14-10)4-9(8)5-13(2)6-12/h3-4H,5-7H2,1-2H3
InChIKeyAFQFFUXNHNOAAT-UHFFFAOYSA-N
XLogP2.51
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]amino]methanol
CID 115229229
2-methyl-1-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]amino]propan-2-ol
CID 115137051
N-(bromomethyl)-N-methyl-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 115262413
methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]carbamic acid
CID 115171057
3-[methyl-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino]propan-1-ol
CID 115216940
N-ethyl-N'-methyl-N'-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]ethane-1,2-diamine
CID 115206131
N,N-dimethyl-3-(6-methyl-1,3-benzodioxol-5-yl)propan-1-amine
CID 170865570
N-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]-3-sulfanylpropanamide
CID 115167975
1-N-methyl-1-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]butane-1,3-diamine
CID 115199430
N-methyl-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-amine
CID 115118961
3-chloro-N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-1-amine
CID 115215983
N-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propan-2-amine
CID 117044240

Frequently Asked Questions

What is the IUPAC name of N-(bromomethyl)-N-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanamine?
The IUPAC name of N-(bromomethyl)-N-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanamine (CID 115262135) is N-(bromomethyl)-N-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanamine.
What is the SMILES notation for N-(bromomethyl)-N-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanamine?
The canonical SMILES for N-(bromomethyl)-N-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanamine is Cc1cc2c(cc1CN(C)CBr)OCO2.
What is the InChIKey of N-(bromomethyl)-N-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanamine?
The InChIKey is AFQFFUXNHNOAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-8-3-10-11(15-7-14-10)4-9(8)5-13(2)6-12/h3-4H,5-7H2,1-2H3.
What are the key properties of N-(bromomethyl)-N-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanamine?
N-(bromomethyl)-N-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanamine has a molecular weight of 272.14 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(bromomethyl)-N-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanamine is sourced from PubChem (CID 115262135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).