3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-ethyl-1-methylpyrazol-4-yl)methanamine

C16H21N3O2 — CID 102812303

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-ethyl-1-methylpyrazol-4-yl)methanamine
SMILESCCc1nn(C)cc1C(N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H21N3O2/c1-3-13-12(10-19(2)18-13)16(17)11-5-6-14-15(9-11)21-8-4-7-20-14/h5-6,9-10,16H,3-4,7-8,17H2,1-2H3
InChIKeyBSTODCCCOQBNDO-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.19
Rot. Bonds3

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-ethyl-1-methylpyrazol-4-yl)methanamine

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-ethyl-1-methylpyrazol-4-yl)methanamine (PubChem CID 102812303) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-ethyl-1-methylpyrazol-4-yl)methanamine.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-ethyl-1-methylpyrazol-4-yl)methanamine
PubChem CID102812303
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-ethyl-1-methylpyrazol-4-yl)methanamine
SMILESCCc1nn(C)cc1C(N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H21N3O2/c1-3-13-12(10-19(2)18-13)16(17)11-5-6-14-15(9-11)21-8-4-7-20-14/h5-6,9-10,16H,3-4,7-8,17H2,1-2H3
InChIKeyBSTODCCCOQBNDO-UHFFFAOYSA-N
XLogP2.19
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-tert-butylphenyl)-(3-ethyl-1-methylpyrazol-4-yl)methanamine
CID 102812253
2,3-dihydro-1-benzofuran-5-yl-(3-ethyl-1-methylpyrazol-4-yl)methanol
CID 104542185
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,6-dimethyl-3-pyridinyl)methanamine
CID 115604705
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine
CID 43197415
2,3-dihydro-1,4-benzodioxin-6-yl-(4-ethylthiadiazol-5-yl)methanamine
CID 105141062
(3-ethyl-1-methylpyrazol-4-yl)-pyridin-3-ylmethanamine
CID 102812033
(5-chloro-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 82870677
(5-bromo-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 65308179
N-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 102803457
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methyl-3-pyridinyl)methanamine
CID 105143380
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine
CID 79215374

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-ethyl-1-methylpyrazol-4-yl)methanamine?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-ethyl-1-methylpyrazol-4-yl)methanamine (CID 102812303) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-ethyl-1-methylpyrazol-4-yl)methanamine.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-ethyl-1-methylpyrazol-4-yl)methanamine?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-ethyl-1-methylpyrazol-4-yl)methanamine is CCc1nn(C)cc1C(N)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-ethyl-1-methylpyrazol-4-yl)methanamine?
The InChIKey is BSTODCCCOQBNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-13-12(10-19(2)18-13)16(17)11-5-6-14-15(9-11)21-8-4-7-20-14/h5-6,9-10,16H,3-4,7-8,17H2,1-2H3.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-ethyl-1-methylpyrazol-4-yl)methanamine?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-ethyl-1-methylpyrazol-4-yl)methanamine has a molecular weight of 287.36 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3-ethyl-1-methylpyrazol-4-yl)methanamine is sourced from PubChem (CID 102812303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).