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

C17H23N3O2 — CID 34748017

IUPACN-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(C)nc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H23N3O2/c1-3-7-18-11-14-12-20(2)19-17(14)13-5-6-15-16(10-13)22-9-4-8-21-15/h5-6,10,12,18H,3-4,7-9,11H2,1-2H3
InChIKeyXSTHIPQCXCVYMP-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.75
Rot. Bonds5

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

N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 34748017) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID34748017
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC NameN-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(C)nc1-c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H23N3O2/c1-3-7-18-11-14-12-20(2)19-17(14)13-5-6-15-16(10-13)22-9-4-8-21-15/h5-6,10,12,18H,3-4,7-9,11H2,1-2H3
InChIKeyXSTHIPQCXCVYMP-UHFFFAOYSA-N
XLogP2.75
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 35593419
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(2-ethyl-1,3-thiazol-4-yl)ethanamine
CID 119108528
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-thiophen-2-ylmethanamine
CID 34750200
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(3-methylphenoxy)ethanamine
CID 119163929
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-3,4-dimethylaniline
CID 78895190
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)propan-1-amine
CID 119122972
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine
CID 38050801
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine
CID 124542980
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-4,6-dimethylpyridin-2-amine
CID 126771271
N-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 79485212
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-4-[(dimethylamino)methyl]pyridin-2-amine
CID 126773169
1-[(2S)-4-cyclopropylmorpholin-2-yl]-N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]methanamine
CID 124545865

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine (CID 34748017) is N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(C)nc1-c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is XSTHIPQCXCVYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-3-7-18-11-14-12-20(2)19-17(14)13-5-6-15-16(10-13)22-9-4-8-21-15/h5-6,10,12,18H,3-4,7-9,11H2,1-2H3.
What are the key properties of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 301.39 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 34748017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).