N-(1,3-benzodioxol-5-ylmethyl)-1-(1-ethylpyrazol-3-yl)ethanamine

C15H19N3O2 — CID 19625181

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(1-ethylpyrazol-3-yl)ethanamine
SMILESCCn1ccc(C(C)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H19N3O2/c1-3-18-7-6-13(17-18)11(2)16-9-12-4-5-14-15(8-12)20-10-19-14/h4-8,11,16H,3,9-10H2,1-2H3
InChIKeyOPGDHDRSZFQVGP-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.48
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-(1-ethylpyrazol-3-yl)ethanamine

N-(1,3-benzodioxol-5-ylmethyl)-1-(1-ethylpyrazol-3-yl)ethanamine (PubChem CID 19625181) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(1-ethylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(1-ethylpyrazol-3-yl)ethanamine
PubChem CID19625181
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(1-ethylpyrazol-3-yl)ethanamine
SMILESCCn1ccc(C(C)NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C15H19N3O2/c1-3-18-7-6-13(17-18)11(2)16-9-12-4-5-14-15(8-12)20-10-19-14/h4-8,11,16H,3,9-10H2,1-2H3
InChIKeyOPGDHDRSZFQVGP-UHFFFAOYSA-N
XLogP2.48
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyridin-2-ylethanamine
CID 28649895
4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol
CID 43202737
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 43181438
1-(1,3-benzodioxol-5-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine
CID 66413948
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethanamine
CID 43202763
(1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28649877
2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906635
3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906978
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
CID 65332790
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-bromothiophen-2-yl)ethanamine
CID 43767444
N-(1,3-benzodioxol-5-ylmethyl)-4,4,4-trifluorobutan-2-amine
CID 103775477
ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(1-ethylpyrazol-3-yl)ethanamine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(1-ethylpyrazol-3-yl)ethanamine (CID 19625181) is N-(1,3-benzodioxol-5-ylmethyl)-1-(1-ethylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(1-ethylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(1-ethylpyrazol-3-yl)ethanamine is CCn1ccc(C(C)NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(1-ethylpyrazol-3-yl)ethanamine?
The InChIKey is OPGDHDRSZFQVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-18-7-6-13(17-18)11(2)16-9-12-4-5-14-15(8-12)20-10-19-14/h4-8,11,16H,3,9-10H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(1-ethylpyrazol-3-yl)ethanamine?
N-(1,3-benzodioxol-5-ylmethyl)-1-(1-ethylpyrazol-3-yl)ethanamine has a molecular weight of 273.34 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(1-ethylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 19625181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).