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

C14H17N3O2 — CID 43663156

IUPACN-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCn1nccc1CNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H17N3O2/c1-17-12(5-6-16-17)10-15-11-3-4-13-14(9-11)19-8-2-7-18-13/h3-6,9,15H,2,7-8,10H2,1H3
InChIKeyHPUDRSWYUFKOJD-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.19
Rot. Bonds3

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

N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 43663156) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID43663156
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC NameN-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCn1nccc1CNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H17N3O2/c1-17-12(5-6-16-17)10-15-11-3-4-13-14(9-11)19-8-2-7-18-13/h3-6,9,15H,2,7-8,10H2,1H3
InChIKeyHPUDRSWYUFKOJD-UHFFFAOYSA-N
XLogP2.19
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.19
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

N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 66116369
N-[(1-methylpyrrol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 66399349
N-[(1-methylpyrrol-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 28876641
N-[1-(2-methylpyrazol-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 106756822
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
3,5-dimethyl-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 19619241
N-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43823690
N-tert-butyl-2-[[N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide
CID 111867014
N-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 102880645
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103006160
N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115258197
N-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 107911339

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 43663156) is N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is Cn1nccc1CNc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is HPUDRSWYUFKOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-17-12(5-6-16-17)10-15-11-3-4-13-14(9-11)19-8-2-7-18-13/h3-6,9,15H,2,7-8,10H2,1H3.
What are the key properties of N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 259.31 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 N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 43663156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).