N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine

C14H20BrNO2 — CID 64570670

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine
SMILESCC(C)C(C)CNCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H20BrNO2/c1-9(2)10(3)6-16-7-11-4-12(15)14-13(5-11)17-8-18-14/h4-5,9-10,16H,6-8H2,1-3H3
InChIKeyVNAWBUUHUFRKIG-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.56
Rot. Bonds5

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine (PubChem CID 64570670) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine
PubChem CID64570670
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine
SMILESCC(C)C(C)CNCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H20BrNO2/c1-9(2)10(3)6-16-7-11-4-12(15)14-13(5-11)17-8-18-14/h4-5,9-10,16H,6-8H2,1-3H3
InChIKeyVNAWBUUHUFRKIG-UHFFFAOYSA-N
XLogP3.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol
CID 124513007
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1,1-difluoropropan-2-ol
CID 103731625
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115324956
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine
CID 54949952
2-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61476848
N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 86978924
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43087464
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine
CID 43087480
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
(1S)-N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 52505689
(2S)-1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-2-ol
CID 93081738
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 43222055

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine (CID 64570670) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine is CC(C)C(C)CNCc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine?
The InChIKey is VNAWBUUHUFRKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-9(2)10(3)6-16-7-11-4-12(15)14-13(5-11)17-8-18-14/h4-5,9-10,16H,6-8H2,1-3H3.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine has a molecular weight of 314.22 g/mol, XLogP of 3.56, 5 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]-2,3-dimethylbutan-1-amine is sourced from PubChem (CID 64570670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).