2-(1,3-benzodioxol-5-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylpropan-1-amine

C21H22FN3O2 — CID 86870244

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylpropan-1-amine
SMILESCC(C)(CNCc1ccc(-n2ccnc2)c(F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22FN3O2/c1-21(2,16-4-6-19-20(10-16)27-14-26-19)12-24-11-15-3-5-18(17(22)9-15)25-8-7-23-13-25/h3-10,13,24H,11-12,14H2,1-2H3
InChIKeyCDIMTNMYJJFFOA-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.81
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylpropan-1-amine

2-(1,3-benzodioxol-5-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylpropan-1-amine (PubChem CID 86870244) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylpropan-1-amine
PubChem CID86870244
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylpropan-1-amine
SMILESCC(C)(CNCc1ccc(-n2ccnc2)c(F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H22FN3O2/c1-21(2,16-4-6-19-20(10-16)27-14-26-19)12-24-11-15-3-5-18(17(22)9-15)25-8-7-23-13-25/h3-10,13,24H,11-12,14H2,1-2H3
InChIKeyCDIMTNMYJJFFOA-UHFFFAOYSA-N
XLogP3.81
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]pyrimidin-2-amine
CID 47406236
1-(1,3-benzodioxol-5-yl)-3-(3-fluoro-4-imidazol-1-ylphenyl)urea;molecular hydrogen
CID 143582920
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]acetamide
CID 47073790
2-(1,3-benzodioxol-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
CID 115261413
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-phenylaniline
CID 166247503
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 86855014
3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-(4-fluorophenyl)-1-methylurea
CID 166194769
3-ethyl-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-morpholin-4-ylpentan-1-amine
CID 86984388
N-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-2-phenylpropan-1-amine
CID 78871095
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111271067
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-amine
CID 154746074
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111271066

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylpropan-1-amine (CID 86870244) is 2-(1,3-benzodioxol-5-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylpropan-1-amine is CC(C)(CNCc1ccc(-n2ccnc2)c(F)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylpropan-1-amine?
The InChIKey is CDIMTNMYJJFFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-21(2,16-4-6-19-20(10-16)27-14-26-19)12-24-11-15-3-5-18(17(22)9-15)25-8-7-23-13-25/h3-10,13,24H,11-12,14H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylpropan-1-amine?
2-(1,3-benzodioxol-5-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylpropan-1-amine has a molecular weight of 367.42 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 86870244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).