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

C14H21NO3 — CID 113218807

IUPACN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine
SMILESCOc1cc(CNC(C)C(C)C)cc2c1OCO2
InChIInChI=1S/C14H21NO3/c1-9(2)10(3)15-7-11-5-12(16-4)14-13(6-11)17-8-18-14/h5-6,9-10,15H,7-8H2,1-4H3
InChIKeyRLMNGLJRHXZYFO-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.56
Rot. Bonds5

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

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine (PubChem CID 113218807) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine
PubChem CID113218807
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine
SMILESCOc1cc(CNC(C)C(C)C)cc2c1OCO2
InChIInChI=1S/C14H21NO3/c1-9(2)10(3)15-7-11-5-12(16-4)14-13(6-11)17-8-18-14/h5-6,9-10,15H,7-8H2,1-4H3
InChIKeyRLMNGLJRHXZYFO-UHFFFAOYSA-N
XLogP2.56
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine
CID 103271091
methyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate
CID 104864935
1-ethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propan-2-amine
CID 115614634
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-2-amine
CID 60657642
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 103886609
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutan-2-amine
CID 115623172
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115644476
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylpropan-1-amine
CID 115592517
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine
CID 115572023

Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine?
The IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine (CID 113218807) is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine.
What is the SMILES notation for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine?
The canonical SMILES for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine is COc1cc(CNC(C)C(C)C)cc2c1OCO2.
What is the InChIKey of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine?
The InChIKey is RLMNGLJRHXZYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(2)10(3)15-7-11-5-12(16-4)14-13(6-11)17-8-18-14/h5-6,9-10,15H,7-8H2,1-4H3.
What are the key properties of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine?
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine has a molecular weight of 251.33 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 113218807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).