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

C17H26N2O2 — CID 103778943

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
SMILESCC(NCC1CCCN1C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H26N2O2/c1-13(18-12-15-5-3-8-19(15)2)14-6-7-16-17(11-14)21-10-4-9-20-16/h6-7,11,13,15,18H,3-5,8-10,12H2,1-2H3
InChIKeyDIEXTYKFRMUFJA-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.59
Rot. Bonds4

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine (PubChem CID 103778943) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
PubChem CID103778943
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
SMILESCC(NCC1CCCN1C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H26N2O2/c1-13(18-12-15-5-3-8-19(15)2)14-6-7-16-17(11-14)21-10-4-9-20-16/h6-7,11,13,15,18H,3-5,8-10,12H2,1-2H3
InChIKeyDIEXTYKFRMUFJA-UHFFFAOYSA-N
XLogP2.59
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine with MolForge

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(3-methylcyclopentyl)methyl]ethanamine
CID 107412072
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(thiolan-3-ylmethyl)ethanamine
CID 107165903
1-(3-chlorophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
CID 113260530
1-(3-methoxyphenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
CID 103729491
(1R)-1-(4-methylphenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine
CID 81349160
1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)ethanamine
CID 43298420
(1S)-1-(3-bromophenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine
CID 81381366
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(oxolan-3-yl)ethyl]ethanamine
CID 104538043
N-(2-cyclopentylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 60920129
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile
CID 62647965
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752346
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-methylsulfinylbutan-1-amine
CID 115894463

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine (CID 103778943) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine is CC(NCC1CCCN1C)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine?
The InChIKey is DIEXTYKFRMUFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13(18-12-15-5-3-8-19(15)2)14-6-7-16-17(11-14)21-10-4-9-20-16/h6-7,11,13,15,18H,3-5,8-10,12H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine has a molecular weight of 290.41 g/mol, XLogP of 2.59, 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-[(1-methylpyrrolidin-2-yl)methyl]ethanamine is sourced from PubChem (CID 103778943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).