N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylimidazol-2-yl)ethanamine

C16H21N3O2 — CID 61211853

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylimidazol-2-yl)ethanamine
SMILESCn1ccnc1CCNCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H21N3O2/c1-19-8-7-18-16(19)5-6-17-12-13-3-4-14-15(11-13)21-10-2-9-20-14/h3-4,7-8,11,17H,2,5-6,9-10,12H2,1H3
InChIKeyDNAJBLLGSPIHSV-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.91
Rot. Bonds5

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylimidazol-2-yl)ethanamine

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylimidazol-2-yl)ethanamine (PubChem CID 61211853) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylimidazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylimidazol-2-yl)ethanamine
PubChem CID61211853
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylimidazol-2-yl)ethanamine
SMILESCn1ccnc1CCNCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H21N3O2/c1-19-8-7-18-16(19)5-6-17-12-13-3-4-14-15(11-13)21-10-2-9-20-14/h3-4,7-8,11,17H,2,5-6,9-10,12H2,1H3
InChIKeyDNAJBLLGSPIHSV-UHFFFAOYSA-N
XLogP1.91
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 80685838
2-(1-methylimidazol-2-yl)-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103437741
N-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 81146312
N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 83235355
N,N-diethyl-4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]aniline
CID 61214429
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730058
N-[[4-(difluoromethyl)phenyl]methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 115523870
2-(1-methylimidazol-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 61214878
2-(1-methylimidazol-2-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 61214868
N-[4-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]phenyl]acetamide
CID 61214869
N-[(4-bromo-3-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 61212034
2-methoxy-5-[[2-(1-methylimidazol-2-yl)ethylamino]methyl]benzonitrile
CID 65341146

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylimidazol-2-yl)ethanamine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylimidazol-2-yl)ethanamine (CID 61211853) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylimidazol-2-yl)ethanamine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylimidazol-2-yl)ethanamine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylimidazol-2-yl)ethanamine is Cn1ccnc1CCNCc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylimidazol-2-yl)ethanamine?
The InChIKey is DNAJBLLGSPIHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-19-8-7-18-16(19)5-6-17-12-13-3-4-14-15(11-13)21-10-2-9-20-14/h3-4,7-8,11,17H,2,5-6,9-10,12H2,1H3.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylimidazol-2-yl)ethanamine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylimidazol-2-yl)ethanamine has a molecular weight of 287.36 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylimidazol-2-yl)ethanamine is sourced from PubChem (CID 61211853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).