2-(1,3-benzodioxol-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine

C12H19N3O2 — CID 115261413

IUPAC2-(1,3-benzodioxol-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
SMILESCC(C)(CNCNN)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H19N3O2/c1-12(2,6-14-7-15-13)9-3-4-10-11(5-9)17-8-16-10/h3-5,14-15H,6-8,13H2,1-2H3
InChIKeyNXDIXOUASNCXSR-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.70
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine

2-(1,3-benzodioxol-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine (PubChem CID 115261413) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
PubChem CID115261413
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
SMILESCC(C)(CNCNN)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H19N3O2/c1-12(2,6-14-7-15-13)9-3-4-10-11(5-9)17-8-16-10/h3-5,14-15H,6-8,13H2,1-2H3
InChIKeyNXDIXOUASNCXSR-UHFFFAOYSA-N
XLogP0.70
TPSA68.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.70
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
CID 115261402
3-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]propanenitrile
CID 115231332
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]methanesulfonamide
CID 86870477
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152169
[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]methanol
CID 115229600
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117
3-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]butanamide;hydrochloride
CID 119760047
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]oxirane-2-carboxamide
CID 154880133
2-(2,3-dihydro-1H-inden-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine
CID 115261409
2-amino-N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]pentanamide;hydrochloride
CID 119309892
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119760041
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]acetic acid
CID 115218133

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine (CID 115261413) is 2-(1,3-benzodioxol-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine is CC(C)(CNCNN)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine?
The InChIKey is NXDIXOUASNCXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-12(2,6-14-7-15-13)9-3-4-10-11(5-9)17-8-16-10/h3-5,14-15H,6-8,13H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine?
2-(1,3-benzodioxol-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine has a molecular weight of 237.30 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(hydrazinylmethyl)-2-methylpropan-1-amine is sourced from PubChem (CID 115261413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).