1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]methanamine

C16H19F2N3O2 — CID 131929926

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]methanamine
SMILESCC(C)Cn1cncc1CNCc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H19F2N3O2/c1-11(2)9-21-10-20-8-13(21)7-19-6-12-3-4-14-15(5-12)23-16(17,18)22-14/h3-5,8,10-11,19H,6-7,9H2,1-2H3
InChIKeyBDIGLKPYDOZEDH-UHFFFAOYSA-N
MW323.34 g/mol
LogP3.15
Rot. Bonds6

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]methanamine

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]methanamine (PubChem CID 131929926) has the molecular formula C16H19F2N3O2 and a molecular weight of 323.34 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]methanamine
PubChem CID131929926
Molecular FormulaC16H19F2N3O2
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]methanamine
SMILESCC(C)Cn1cncc1CNCc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C16H19F2N3O2/c1-11(2)9-21-10-20-8-13(21)7-19-6-12-3-4-14-15(5-12)23-16(17,18)22-14/h3-5,8,10-11,19H,6-7,9H2,1-2H3
InChIKeyBDIGLKPYDOZEDH-UHFFFAOYSA-N
XLogP3.15
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]methanamine with MolForge

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Related Compounds

2,2-difluoro-5-(2-methylpropyl)-1,3-benzodioxole
CID 22890491
N-[(3-ethylimidazol-4-yl)methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 66134874
N-[(3-ethylimidazol-4-yl)methyl]-1-(4-methylphenyl)methanamine
CID 66116948
1-(4-ethylphenyl)-N-[(3-propylimidazol-4-yl)methyl]methanamine
CID 106899534
N-[[3-(2,3-dimethylbutyl)imidazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66149137
N,N-dimethyl-4-[[(3-propylimidazol-4-yl)methylamino]methyl]aniline
CID 66134574
N-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66147520
N-[(2-bromoimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(2,2-dimethyl-1,3-benzodioxol-5-yl)methanamine
CID 166362462
(3S)-3-[[[3-(2-methylpropyl)imidazol-4-yl]methylamino]methyl]pyrrolidin-3-ol
CID 95883066
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-ethylimidazol-4-yl)methyl]ethanamine
CID 66117366
[4-[[(3-propylimidazol-4-yl)methylamino]methyl]phenyl]methanol
CID 107230142
N-[(3-propylimidazol-4-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 66129988

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]methanamine?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]methanamine (CID 131929926) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]methanamine is CC(C)Cn1cncc1CNCc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]methanamine?
The InChIKey is BDIGLKPYDOZEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O2/c1-11(2)9-21-10-20-8-13(21)7-19-6-12-3-4-14-15(5-12)23-16(17,18)22-14/h3-5,8,10-11,19H,6-7,9H2,1-2H3.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]methanamine?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]methanamine has a molecular weight of 323.34 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[[3-(2-methylpropyl)imidazol-4-yl]methyl]methanamine is sourced from PubChem (CID 131929926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).