N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine

C19H23NO2 — CID 3807074

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine
SMILESc1ccc(CCCCNCC2COc3ccccc3O2)cc1
InChIInChI=1S/C19H23NO2/c1-2-8-16(9-3-1)10-6-7-13-20-14-17-15-21-18-11-4-5-12-19(18)22-17/h1-5,8-9,11-12,17,20H,6-7,10,13-15H2
InChIKeyCYKUOUAQJGHLMK-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.44
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine (PubChem CID 3807074) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine
PubChem CID3807074
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine
SMILESc1ccc(CCCCNCC2COc3ccccc3O2)cc1
InChIInChI=1S/C19H23NO2/c1-2-8-16(9-3-1)10-6-7-13-20-14-17-15-21-18-11-4-5-12-19(18)22-17/h1-5,8-9,11-12,17,20H,6-7,10,13-15H2
InChIKeyCYKUOUAQJGHLMK-UHFFFAOYSA-N
XLogP3.44
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid
CID 2850688
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
CID 10680551
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(1H-indol-3-yl)butan-1-amine
CID 18923886
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide
CID 110185473
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-phenylethyl)urea
CID 51290930
N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide
CID 6593594
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-(3-phenylpropyl)azanium
CID 7101122
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 113405291
4-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine
CID 13289725
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,2,2-trifluoroethanamine
CID 54892953
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine
CID 10731942

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine (CID 3807074) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine is c1ccc(CCCCNCC2COc3ccccc3O2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine?
The InChIKey is CYKUOUAQJGHLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-2-8-16(9-3-1)10-6-7-13-20-14-17-15-21-18-11-4-5-12-19(18)22-17/h1-5,8-9,11-12,17,20H,6-7,10,13-15H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine has a molecular weight of 297.40 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine is sourced from PubChem (CID 3807074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).