(1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyridin-4-ylethanamine

C17H20N2O2 — CID 81395734

IUPAC(1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyridin-4-ylethanamine
SMILESC[C@@H](NCc1cccc2c1OCCCO2)c1ccncc1
InChIInChI=1S/C17H20N2O2/c1-13(14-6-8-18-9-7-14)19-12-15-4-2-5-16-17(15)21-11-3-10-20-16/h2,4-9,13,19H,3,10-12H2,1H3/t13-/m1/s1
InChIKeyPKEJXLCCHFDGOH-CYBMUJFWSA-N
MW284.36 g/mol
LogP3.09
Rot. Bonds4

About (1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyridin-4-ylethanamine

(1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyridin-4-ylethanamine (PubChem CID 81395734) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is (1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyridin-4-ylethanamine.

Molecular Properties

Compound Name(1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyridin-4-ylethanamine
PubChem CID81395734
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name(1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyridin-4-ylethanamine
SMILESC[C@@H](NCc1cccc2c1OCCCO2)c1ccncc1
InChIInChI=1S/C17H20N2O2/c1-13(14-6-8-18-9-7-14)19-12-15-4-2-5-16-17(15)21-11-3-10-20-16/h2,4-9,13,19H,3,10-12H2,1H3/t13-/m1/s1
InChIKeyPKEJXLCCHFDGOH-CYBMUJFWSA-N
XLogP3.09
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81348346
(1S)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81347629
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine
CID 43583310
(2R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyrazol-1-ylpropan-2-amine
CID 93276562
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81349856
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 43583718
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-6-ethyl-2-pyridin-4-ylpyrimidin-4-amine
CID 133385669
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-methylbutan-1-amine
CID 43583425
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 43612771
(2S)-2-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propane-1,2-diamine
CID 104867725
(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol
CID 93187642

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyridin-4-ylethanamine?
The IUPAC name of (1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyridin-4-ylethanamine (CID 81395734) is (1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyridin-4-ylethanamine.
What is the SMILES notation for (1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyridin-4-ylethanamine?
The canonical SMILES for (1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyridin-4-ylethanamine is C[C@@H](NCc1cccc2c1OCCCO2)c1ccncc1.
What is the InChIKey of (1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyridin-4-ylethanamine?
The InChIKey is PKEJXLCCHFDGOH-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-13(14-6-8-18-9-7-14)19-12-15-4-2-5-16-17(15)21-11-3-10-20-16/h2,4-9,13,19H,3,10-12H2,1H3/t13-/m1/s1.
What are the key properties of (1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyridin-4-ylethanamine?
(1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyridin-4-ylethanamine has a molecular weight of 284.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-pyridin-4-ylethanamine is sourced from PubChem (CID 81395734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).