(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyrazol-1-ylpropan-2-amine

C16H21N3O2 — CID 93276562

IUPAC(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyrazol-1-ylpropan-2-amine
SMILESC[C@H](Cn1cccn1)NCc1cccc2c1OCCCO2
InChIInChI=1S/C16H21N3O2/c1-13(12-19-8-3-7-18-19)17-11-14-5-2-6-15-16(14)21-10-4-9-20-15/h2-3,5-8,13,17H,4,9-12H2,1H3/t13-/m1/s1
InChIKeyHEIATKGOUBHCLP-CYBMUJFWSA-N
MW287.36 g/mol
LogP2.22
Rot. Bonds5

About (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyrazol-1-ylpropan-2-amine

(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyrazol-1-ylpropan-2-amine (PubChem CID 93276562) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyrazol-1-ylpropan-2-amine.

Molecular Properties

Compound Name(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyrazol-1-ylpropan-2-amine
PubChem CID93276562
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyrazol-1-ylpropan-2-amine
SMILESC[C@H](Cn1cccn1)NCc1cccc2c1OCCCO2
InChIInChI=1S/C16H21N3O2/c1-13(12-19-8-3-7-18-19)17-11-14-5-2-6-15-16(14)21-10-4-9-20-15/h2-3,5-8,13,17H,4,9-12H2,1H3/t13-/m1/s1
InChIKeyHEIATKGOUBHCLP-CYBMUJFWSA-N
XLogP2.22
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine
CID 43583310
(1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyridin-4-ylethanamine
CID 81395734
(2S)-2-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propane-1,2-diamine
CID 104867725
(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol
CID 93187642
1-pyrazol-1-yl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propan-2-amine
CID 43435063
(2R)-N-[(2-morpholin-4-ylphenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 95275011
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-ethylpentan-2-amine
CID 63843116
(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-4-[(2S)-oxolan-2-yl]butan-2-amine
CID 97211565
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
(2S,3S)-N-(1,3-benzodioxol-4-ylmethyl)-3-pyrazol-1-ylbutan-2-amine
CID 95276384
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexanoic acid
CID 120510206
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-methylbutan-1-amine
CID 43583425

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyrazol-1-ylpropan-2-amine?
The IUPAC name of (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyrazol-1-ylpropan-2-amine (CID 93276562) is (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyrazol-1-ylpropan-2-amine.
What is the SMILES notation for (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyrazol-1-ylpropan-2-amine?
The canonical SMILES for (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyrazol-1-ylpropan-2-amine is C[C@H](Cn1cccn1)NCc1cccc2c1OCCCO2.
What is the InChIKey of (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyrazol-1-ylpropan-2-amine?
The InChIKey is HEIATKGOUBHCLP-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-13(12-19-8-3-7-18-19)17-11-14-5-2-6-15-16(14)21-10-4-9-20-15/h2-3,5-8,13,17H,4,9-12H2,1H3/t13-/m1/s1.
What are the key properties of (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyrazol-1-ylpropan-2-amine?
(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyrazol-1-ylpropan-2-amine has a molecular weight of 287.36 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyrazol-1-ylpropan-2-amine is sourced from PubChem (CID 93276562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).