N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine

C12H18N2O2 — CID 10680551

IUPACN'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
SMILESNCCCNCC1COc2ccccc2O1
InChIInChI=1S/C12H18N2O2/c13-6-3-7-14-8-10-9-15-11-4-1-2-5-12(11)16-10/h1-2,4-5,10,14H,3,6-9,13H2
InChIKeyKGRXRCFWLTYCBO-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.76
Rot. Bonds5

About N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine

N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine (PubChem CID 10680551) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
PubChem CID10680551
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
SMILESNCCCNCC1COc2ccccc2O1
InChIInChI=1S/C12H18N2O2/c13-6-3-7-14-8-10-9-15-11-4-1-2-5-12(11)16-10/h1-2,4-5,10,14H,3,6-9,13H2
InChIKeyKGRXRCFWLTYCBO-UHFFFAOYSA-N
XLogP0.76
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide
CID 110185473
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine
CID 3807074
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine
CID 10731942
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 113405291
S-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]thiohydroxylamine
CID 89344288
N'-(2,3-dihydro-1-benzofuran-3-ylmethyl)propane-1,3-diamine
CID 79226752
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,2,2-trifluoroethanamine
CID 54892953
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,2-diamine
CID 83960709
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid
CID 2850688
N-[(3,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 43182098

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine (CID 10680551) is N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine is NCCCNCC1COc2ccccc2O1.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine?
The InChIKey is KGRXRCFWLTYCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c13-6-3-7-14-8-10-9-15-11-4-1-2-5-12(11)16-10/h1-2,4-5,10,14H,3,6-9,13H2.
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine?
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine has a molecular weight of 222.29 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 10680551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).