N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-imidazol-5-yl)ethanamine

C14H17N3O2 — CID 64988312

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-imidazol-5-yl)ethanamine
SMILESc1ncc(CCNCc2ccc3c(c2)OCCO3)[nH]1
InChIInChI=1S/C14H17N3O2/c1-2-13-14(19-6-5-18-13)7-11(1)8-15-4-3-12-9-16-10-17-12/h1-2,7,9-10,15H,3-6,8H2,(H,16,17)
InChIKeyLJEOYJZBMSIVRQ-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.51
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-imidazol-5-yl)ethanamine

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-imidazol-5-yl)ethanamine (PubChem CID 64988312) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-imidazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-imidazol-5-yl)ethanamine
PubChem CID64988312
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-imidazol-5-yl)ethanamine
SMILESc1ncc(CCNCc2ccc3c(c2)OCCO3)[nH]1
InChIInChI=1S/C14H17N3O2/c1-2-13-14(19-6-5-18-13)7-11(1)8-15-4-3-12-9-16-10-17-12/h1-2,7,9-10,15H,3-6,8H2,(H,16,17)
InChIKeyLJEOYJZBMSIVRQ-UHFFFAOYSA-N
XLogP1.51
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.51
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

6-[[2-(1H-imidazol-5-yl)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075635
2-(1H-imidazol-5-yl)-N-(naphthalen-2-ylmethyl)ethanamine
CID 65230734
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730058
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546166
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(6-methyl-3-pyridinyl)methyl]ethanamine
CID 104747301
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43663510
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(furan-2-yl)ethanamine
CID 43395343
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 50953496
2-(1H-imidazol-5-yl)-N-(thiophen-3-ylmethyl)ethanamine
CID 64988759
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine
CID 62312995
2-(2,3-dihydro-1-benzofuran-6-yl)-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 71754796
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 80685838

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-imidazol-5-yl)ethanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-imidazol-5-yl)ethanamine (CID 64988312) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-imidazol-5-yl)ethanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-imidazol-5-yl)ethanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-imidazol-5-yl)ethanamine is c1ncc(CCNCc2ccc3c(c2)OCCO3)[nH]1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-imidazol-5-yl)ethanamine?
The InChIKey is LJEOYJZBMSIVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-2-13-14(19-6-5-18-13)7-11(1)8-15-4-3-12-9-16-10-17-12/h1-2,7,9-10,15H,3-6,8H2,(H,16,17).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-imidazol-5-yl)ethanamine?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-imidazol-5-yl)ethanamine has a molecular weight of 259.31 g/mol, XLogP of 1.51, 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-6-ylmethyl)-2-(1H-imidazol-5-yl)ethanamine is sourced from PubChem (CID 64988312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).