1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine

C14H17N3O2 — CID 54896960

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine
SMILESc1cc2c(cc1CNCc1cn[nH]c1)OCCCO2
InChIInChI=1S/C14H17N3O2/c1-4-18-13-3-2-11(6-14(13)19-5-1)7-15-8-12-9-16-17-10-12/h2-3,6,9-10,15H,1,4-5,7-8H2,(H,16,17)
InChIKeyXCRHGMSJWPYNIX-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.86
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine (PubChem CID 54896960) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine
PubChem CID54896960
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine
SMILESc1cc2c(cc1CNCc1cn[nH]c1)OCCCO2
InChIInChI=1S/C14H17N3O2/c1-4-18-13-3-2-11(6-14(13)19-5-1)7-15-8-12-9-16-17-10-12/h2-3,6,9-10,15H,1,4-5,7-8H2,(H,16,17)
InChIKeyXCRHGMSJWPYNIX-UHFFFAOYSA-N
XLogP1.86
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 60735915
1-(4-bromophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870879
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine
CID 115225690
1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870105
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(methoxymethyl)methanamine
CID 115258498
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)acetaldehyde
CID 115222892
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
CID 58080614
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2,2-difluoropropan-1-ol
CID 106172825
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile
CID 119110773
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 80685838
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanamine
CID 119122037
N-[(5-methyl-1,3-oxazol-4-yl)methyl]-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)methanamine
CID 146145142

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine (CID 54896960) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine is c1cc2c(cc1CNCc1cn[nH]c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine?
The InChIKey is XCRHGMSJWPYNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-4-18-13-3-2-11(6-14(13)19-5-1)7-15-8-12-9-16-17-10-12/h2-3,6,9-10,15H,1,4-5,7-8H2,(H,16,17).
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine has a molecular weight of 259.31 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine is sourced from PubChem (CID 54896960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).