N-[2,3-dihydro-1,4-benzodioxin-3-yl-(2-methylpyrazol-3-yl)methyl]propan-1-amine

C16H21N3O2 — CID 65351567

IUPACN-[2,3-dihydro-1,4-benzodioxin-3-yl-(2-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccnn1C)C1COc2ccccc2O1
InChIInChI=1S/C16H21N3O2/c1-3-9-17-16(12-8-10-18-19(12)2)15-11-20-13-6-4-5-7-14(13)21-15/h4-8,10,15-17H,3,9,11H2,1-2H3
InChIKeyCXGVWYWNRHKYFQ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.30
Rot. Bonds5

About N-[2,3-dihydro-1,4-benzodioxin-3-yl-(2-methylpyrazol-3-yl)methyl]propan-1-amine

N-[2,3-dihydro-1,4-benzodioxin-3-yl-(2-methylpyrazol-3-yl)methyl]propan-1-amine (PubChem CID 65351567) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[2,3-dihydro-1,4-benzodioxin-3-yl-(2-methylpyrazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[2,3-dihydro-1,4-benzodioxin-3-yl-(2-methylpyrazol-3-yl)methyl]propan-1-amine
PubChem CID65351567
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[2,3-dihydro-1,4-benzodioxin-3-yl-(2-methylpyrazol-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccnn1C)C1COc2ccccc2O1
InChIInChI=1S/C16H21N3O2/c1-3-9-17-16(12-8-10-18-19(12)2)15-11-20-13-6-4-5-7-14(13)21-15/h4-8,10,15-17H,3,9,11H2,1-2H3
InChIKeyCXGVWYWNRHKYFQ-UHFFFAOYSA-N
XLogP2.30
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-methylpyrazol-3-yl)-(thiolan-2-yl)methyl]propan-1-amine
CID 80627643
N-[(4-ethylcyclohexyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 65395621
N-[(2-methylpyrazol-3-yl)-(4-propan-2-ylmorpholin-2-yl)methyl]propan-1-amine
CID 79662895
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-propylbut-3-yn-1-amine
CID 65352058
N-[(3-ethylcyclopentyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 65412612
N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
CID 3051001
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(2-methylpyrazol-3-yl)propan-1-amine
CID 103010593
N-[(3-methylcyclohexyl)-(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 63963526
1-(4-bromo-1-methylpyrazol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylmethanamine
CID 114655045
N-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 115979218
N-[(2-methylpyrazol-3-yl)-(6-oxaspiro[4.5]decan-9-yl)methyl]propan-1-amine
CID 105170255
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-methylbutan-1-amine
CID 65352769

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dihydro-1,4-benzodioxin-3-yl-(2-methylpyrazol-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[2,3-dihydro-1,4-benzodioxin-3-yl-(2-methylpyrazol-3-yl)methyl]propan-1-amine (CID 65351567) is N-[2,3-dihydro-1,4-benzodioxin-3-yl-(2-methylpyrazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[2,3-dihydro-1,4-benzodioxin-3-yl-(2-methylpyrazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[2,3-dihydro-1,4-benzodioxin-3-yl-(2-methylpyrazol-3-yl)methyl]propan-1-amine is CCCNC(c1ccnn1C)C1COc2ccccc2O1.
What is the InChIKey of N-[2,3-dihydro-1,4-benzodioxin-3-yl-(2-methylpyrazol-3-yl)methyl]propan-1-amine?
The InChIKey is CXGVWYWNRHKYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-9-17-16(12-8-10-18-19(12)2)15-11-20-13-6-4-5-7-14(13)21-15/h4-8,10,15-17H,3,9,11H2,1-2H3.
What are the key properties of N-[2,3-dihydro-1,4-benzodioxin-3-yl-(2-methylpyrazol-3-yl)methyl]propan-1-amine?
N-[2,3-dihydro-1,4-benzodioxin-3-yl-(2-methylpyrazol-3-yl)methyl]propan-1-amine has a molecular weight of 287.36 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dihydro-1,4-benzodioxin-3-yl-(2-methylpyrazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 65351567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).