N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine

C17H26BrNO2 — CID 43391945

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine
SMILESCC(C)CCCCCCNCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H26BrNO2/c1-13(2)7-5-3-4-6-8-19-11-14-9-16-17(10-15(14)18)21-12-20-16/h9-10,13,19H,3-8,11-12H2,1-2H3
InChIKeyBTFGVOSRENEKQZ-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.87
Rot. Bonds9

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine (PubChem CID 43391945) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine
PubChem CID43391945
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine
SMILESCC(C)CCCCCCNCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C17H26BrNO2/c1-13(2)7-5-3-4-6-8-19-11-14-9-16-17(10-15(14)18)21-12-20-16/h9-10,13,19H,3-8,11-12H2,1-2H3
InChIKeyBTFGVOSRENEKQZ-UHFFFAOYSA-N
XLogP4.87
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 60887613
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine
CID 115733052
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115324956
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 54904405
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43391894
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904498
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-4-methylpentan-1-ol
CID 61246559
N-[(2-bromo-4-chlorophenyl)methyl]-5-methylhexan-1-amine
CID 115324662
N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine
CID 113287438
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine
CID 115405665
methyl 3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 43393596

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine (CID 43391945) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine is CC(C)CCCCCCNCc1cc2c(cc1Br)OCO2.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine?
The InChIKey is BTFGVOSRENEKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2/c1-13(2)7-5-3-4-6-8-19-11-14-9-16-17(10-15(14)18)21-12-20-16/h9-10,13,19H,3-8,11-12H2,1-2H3.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine has a molecular weight of 356.30 g/mol, XLogP of 4.87, 9 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]-7-methyloctan-1-amine is sourced from PubChem (CID 43391945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).