(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine

C14H17N3O2 — CID 93263726

IUPAC(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESC[C@@H](NCc1cnn(C)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H17N3O2/c1-10(15-6-11-7-16-17(2)8-11)12-3-4-13-14(5-12)19-9-18-13/h3-5,7-8,10,15H,6,9H2,1-2H3/t10-/m1/s1
InChIKeyVXBLFWRFIASUEG-SNVBAGLBSA-N
MW259.31 g/mol
LogP2.00
Rot. Bonds4

About (1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine

(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine (PubChem CID 93263726) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is (1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
PubChem CID93263726
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESC[C@@H](NCc1cnn(C)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H17N3O2/c1-10(15-6-11-7-16-17(2)8-11)12-3-4-13-14(5-12)19-9-18-13/h3-5,7-8,10,15H,6,9H2,1-2H3/t10-/m1/s1
InChIKeyVXBLFWRFIASUEG-SNVBAGLBSA-N
XLogP2.00
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80683784
1-(1,3-benzodioxol-5-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine
CID 66413948
1-(1,3-benzodioxol-5-yl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
CID 66413949
1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol
CID 61349275
4-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine
CID 61348667
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine
CID 106936128
1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 62755414
1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103006036
(1S)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 129367476
1-(3-fluoro-4-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 43225826
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 79569729
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of (1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine (CID 93263726) is (1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for (1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for (1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine is C[C@@H](NCc1cnn(C)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of (1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is VXBLFWRFIASUEG-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10(15-6-11-7-16-17(2)8-11)12-3-4-13-14(5-12)19-9-18-13/h3-5,7-8,10,15H,6,9H2,1-2H3/t10-/m1/s1.
What are the key properties of (1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 259.31 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 93263726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).