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

C17H20N2O2 — CID 43195700

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(pyridin-2-ylmethyl)ethanamine
SMILESCC(NCc1ccccn1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H20N2O2/c1-13(19-12-15-5-2-3-8-18-15)14-6-7-16-17(11-14)21-10-4-9-20-16/h2-3,5-8,11,13,19H,4,9-10,12H2,1H3
InChIKeyIKRWWWUNMRDNTE-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.09
Rot. Bonds4

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(pyridin-2-ylmethyl)ethanamine (PubChem CID 43195700) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(pyridin-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(pyridin-2-ylmethyl)ethanamine
PubChem CID43195700
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(pyridin-2-ylmethyl)ethanamine
SMILESCC(NCc1ccccn1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H20N2O2/c1-13(19-12-15-5-2-3-8-18-15)14-6-7-16-17(11-14)21-10-4-9-20-16/h2-3,5-8,11,13,19H,4,9-10,12H2,1H3
InChIKeyIKRWWWUNMRDNTE-UHFFFAOYSA-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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pyridin-2-ylpropan-1-ol
CID 105094348
1-(1,3-benzodioxol-5-yl)-N-(pyrazin-2-ylmethyl)ethanamine
CID 62762166
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-2-pyridin-2-ylethanamine
CID 62791202
(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)ethanamine
CID 97230770
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 63242335
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 55980085
1-(4-bromophenyl)-N-(pyridin-2-ylmethyl)ethanamine
CID 43178958
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile
CID 62647965
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-methylsulfinylbutan-1-amine
CID 115894463
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpropan-1-amine
CID 43177362
(1S)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-pyridin-4-ylpropan-1-amine
CID 97322864
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 55109906

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(pyridin-2-ylmethyl)ethanamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(pyridin-2-ylmethyl)ethanamine (CID 43195700) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(pyridin-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(pyridin-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(pyridin-2-ylmethyl)ethanamine is CC(NCc1ccccn1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(pyridin-2-ylmethyl)ethanamine?
The InChIKey is IKRWWWUNMRDNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-13(19-12-15-5-2-3-8-18-15)14-6-7-16-17(11-14)21-10-4-9-20-16/h2-3,5-8,11,13,19H,4,9-10,12H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(pyridin-2-ylmethyl)ethanamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(pyridin-2-ylmethyl)ethanamine 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 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(pyridin-2-ylmethyl)ethanamine is sourced from PubChem (CID 43195700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).