[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-(3-phenylpropyl)azanium

C18H22NO2+ — CID 7101122

IUPAC[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-(3-phenylpropyl)azanium
SMILESc1ccc(CCC[NH2+]C[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C18H21NO2/c1-2-7-15(8-3-1)9-6-12-19-13-16-14-20-17-10-4-5-11-18(17)21-16/h1-5,7-8,10-11,16,19H,6,9,12-14H2/p+1/t16-/m0/s1
InChIKeyCVAPBKKAWGUIRI-INIZCTEOSA-O
MW284.38 g/mol
LogP2.02
Rot. Bonds6

About [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-(3-phenylpropyl)azanium

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-(3-phenylpropyl)azanium (PubChem CID 7101122) has the molecular formula C18H22NO2+ and a molecular weight of 284.38 g/mol. Its IUPAC name is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-(3-phenylpropyl)azanium.

Molecular Properties

Compound Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-(3-phenylpropyl)azanium
PubChem CID7101122
Molecular FormulaC18H22NO2+
Molecular Weight284.38 g/mol
Exact Mass284.16
IUPAC Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-(3-phenylpropyl)azanium
SMILESc1ccc(CCC[NH2+]C[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C18H21NO2/c1-2-7-15(8-3-1)9-6-12-19-13-16-14-20-17-10-4-5-11-18(17)21-16/h1-5,7-8,10-11,16,19H,6,9,12-14H2/p+1/t16-/m0/s1
InChIKeyCVAPBKKAWGUIRI-INIZCTEOSA-O
XLogP2.02
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyanoethyl-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium
CID 7335860
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-phenylethanamine;oxalic acid
CID 2850688
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
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
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
3-(4-bromobutyl)-2,3-dihydro-1,4-benzodioxine
CID 70485741
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2196918
(3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 92980685
4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N,N-dimethylbenzamide
CID 124758347

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-(3-phenylpropyl)azanium?
The IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-(3-phenylpropyl)azanium (CID 7101122) is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-(3-phenylpropyl)azanium.
What is the SMILES notation for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-(3-phenylpropyl)azanium?
The canonical SMILES for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-(3-phenylpropyl)azanium is c1ccc(CCC[NH2+]C[C@H]2COc3ccccc3O2)cc1.
What is the InChIKey of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-(3-phenylpropyl)azanium?
The InChIKey is CVAPBKKAWGUIRI-INIZCTEOSA-O. The full InChI is InChI=1S/C18H21NO2/c1-2-7-15(8-3-1)9-6-12-19-13-16-14-20-17-10-4-5-11-18(17)21-16/h1-5,7-8,10-11,16,19H,6,9,12-14H2/p+1/t16-/m0/s1.
What are the key properties of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-(3-phenylpropyl)azanium?
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-(3-phenylpropyl)azanium has a molecular weight of 284.38 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-(3-phenylpropyl)azanium is sourced from PubChem (CID 7101122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).