N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

C15H19N3O2 — CID 106756822

IUPACN-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCC(Nc1ccc2c(c1)OCCCO2)c1ccnn1C
InChIInChI=1S/C15H19N3O2/c1-11(13-6-7-16-18(13)2)17-12-4-5-14-15(10-12)20-9-3-8-19-14/h4-7,10-11,17H,3,8-9H2,1-2H3
InChIKeyREHOCQYPFGBOFA-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.75
Rot. Bonds3

About N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 106756822) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID106756822
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC NameN-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCC(Nc1ccc2c(c1)OCCCO2)c1ccnn1C
InChIInChI=1S/C15H19N3O2/c1-11(13-6-7-16-18(13)2)17-12-4-5-14-15(10-12)20-9-3-8-19-14/h4-7,10-11,17H,3,8-9H2,1-2H3
InChIKeyREHOCQYPFGBOFA-UHFFFAOYSA-N
XLogP2.75
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzodioxol-5-amine
CID 106757117
N-[1-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 64988722
4-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756900
N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43663156
4-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756876
N-(1-thiophen-2-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43192192
N-[1-(2-methylpyrazol-3-yl)ethyl]-3-pyrrolidin-1-ylaniline
CID 106757576
N-but-3-en-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 107906314
3-chloro-4-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756808
6-chloro-N-[1-(2-methylpyrazol-3-yl)ethyl]pyridin-3-amine
CID 106758003
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol
CID 115137266
N-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
CID 45282112

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 106756822) is N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is CC(Nc1ccc2c(c1)OCCCO2)c1ccnn1C.
What is the InChIKey of N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is REHOCQYPFGBOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11(13-6-7-16-18(13)2)17-12-4-5-14-15(10-12)20-9-3-8-19-14/h4-7,10-11,17H,3,8-9H2,1-2H3.
What are the key properties of N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 273.34 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 106756822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).