2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine

C13H21N3O2 — CID 115261402

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
SMILESCC(C)(CNCNN)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H21N3O2/c1-13(2,8-15-9-16-14)10-3-4-11-12(7-10)18-6-5-17-11/h3-4,7,15-16H,5-6,8-9,14H2,1-2H3
InChIKeyHOQKJGAFFASCGG-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.75
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine (PubChem CID 115261402) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
PubChem CID115261402
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
SMILESCC(C)(CNCNN)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H21N3O2/c1-13(2,8-15-9-16-14)10-3-4-11-12(7-10)18-6-5-17-11/h3-4,7,15-16H,5-6,8-9,14H2,1-2H3
InChIKeyHOQKJGAFFASCGG-UHFFFAOYSA-N
XLogP0.75
TPSA68.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
CID 115261413
[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]methanol
CID 115229600
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetic acid
CID 115218133
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydrazinylpropan-2-ol
CID 82080622
4-tert-butyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 113090593
4-(aminomethyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 119309920
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]morpholine-4-carboxamide
CID 60603703
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-phenylacetamide
CID 113090597
cis-(1R,2S)-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 52510061
trans-(1S,2S)-N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 52510059
2-(2,3-dihydro-1H-inden-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
CID 115261409

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine (CID 115261402) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine is CC(C)(CNCNN)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine?
The InChIKey is HOQKJGAFFASCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,8-15-9-16-14)10-3-4-11-12(7-10)18-6-5-17-11/h3-4,7,15-16H,5-6,8-9,14H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine has a molecular weight of 251.33 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine is sourced from PubChem (CID 115261402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).