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

C15H22BrNO2 — CID 115324956

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
SMILESCC(C)CCCCNCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C15H22BrNO2/c1-11(2)5-3-4-6-17-9-12-7-13(16)15-14(8-12)18-10-19-15/h7-8,11,17H,3-6,9-10H2,1-2H3
InChIKeyUWEIIOJNNQTELU-UHFFFAOYSA-N
MW328.25 g/mol
LogP4.09
Rot. Bonds7

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

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine (PubChem CID 115324956) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
PubChem CID115324956
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
SMILESCC(C)CCCCNCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C15H22BrNO2/c1-11(2)5-3-4-6-17-9-12-7-13(16)15-14(8-12)18-10-19-15/h7-8,11,17H,3-6,9-10H2,1-2H3
InChIKeyUWEIIOJNNQTELU-UHFFFAOYSA-N
XLogP4.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 54.09
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-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115644476
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine
CID 43087480
5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol
CID 107302875
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923037
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43217195
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine
CID 64570670
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-7-methyloctan-1-amine
CID 43391945
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43087464
2-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61476848
(2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol
CID 124513007
5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentan-1-ol
CID 107302992
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720725

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine (CID 115324956) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine is CC(C)CCCCNCc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine?
The InChIKey is UWEIIOJNNQTELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-11(2)5-3-4-6-17-9-12-7-13(16)15-14(8-12)18-10-19-15/h7-8,11,17H,3-6,9-10H2,1-2H3.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine has a molecular weight of 328.25 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine is sourced from PubChem (CID 115324956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).