N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrimidin-4-yl)methyl]ethanamine

C16H19N3O2 — CID 63990205

IUPACN-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrimidin-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)OCCCO2)c1ccncn1
InChIInChI=1S/C16H19N3O2/c1-2-18-16(13-6-7-17-11-19-13)12-4-5-14-15(10-12)21-9-3-8-20-14/h4-7,10-11,16,18H,2-3,8-9H2,1H3
InChIKeyRGLKAGVULOWVQD-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.34
Rot. Bonds4

About N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrimidin-4-yl)methyl]ethanamine

N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrimidin-4-yl)methyl]ethanamine (PubChem CID 63990205) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrimidin-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrimidin-4-yl)methyl]ethanamine
PubChem CID63990205
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC NameN-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrimidin-4-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)OCCCO2)c1ccncn1
InChIInChI=1S/C16H19N3O2/c1-2-18-16(13-6-7-17-11-19-13)12-4-5-14-15(10-12)21-9-3-8-20-14/h4-7,10-11,16,18H,2-3,8-9H2,1H3
InChIKeyRGLKAGVULOWVQD-UHFFFAOYSA-N
XLogP2.34
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2,3-dihydro-1-benzofuran-5-yl(pyrimidin-4-yl)methyl]ethanamine
CID 104542545
N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyridin-2-yl)methyl]ethanamine
CID 62789488
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 65200228
N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]ethanamine
CID 115827350
N-[(3,5-difluorophenyl)-pyrimidin-4-ylmethyl]ethanamine
CID 63987713
N-[(4-fluorophenyl)-pyrimidin-4-ylmethyl]ethanamine
CID 63988973
N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyridin-3-yl)methyl]ethanamine
CID 43490467
N-[(3-chloro-2-pyridinyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 103444524
N-[2,3-dihydro-1,4-benzodioxin-6-yl-(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 105141141
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,2-diethylbutan-1-amine
CID 43489566
N-[(4-cyclopropyloxyphenyl)-pyrimidin-4-ylmethyl]ethanamine
CID 114519422
(1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine
CID 97322864

Frequently Asked Questions

What is the IUPAC name of N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrimidin-4-yl)methyl]ethanamine?
The IUPAC name of N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrimidin-4-yl)methyl]ethanamine (CID 63990205) is N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrimidin-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrimidin-4-yl)methyl]ethanamine?
The canonical SMILES for N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrimidin-4-yl)methyl]ethanamine is CCNC(c1ccc2c(c1)OCCCO2)c1ccncn1.
What is the InChIKey of N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrimidin-4-yl)methyl]ethanamine?
The InChIKey is RGLKAGVULOWVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-2-18-16(13-6-7-17-11-19-13)12-4-5-14-15(10-12)21-9-3-8-20-14/h4-7,10-11,16,18H,2-3,8-9H2,1H3.
What are the key properties of N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrimidin-4-yl)methyl]ethanamine?
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(pyrimidin-4-yl)methyl]ethanamine has a molecular weight of 285.35 g/mol, XLogP of 2.34, 4 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-yl(pyrimidin-4-yl)methyl]ethanamine is sourced from PubChem (CID 63990205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).