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

C17H23NO2 — CID 62714394

IUPACN-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]cyclopropanamine
SMILESCC1(c2ccc3c(c2)OCCCO3)CC1CNC1CC1
InChIInChI=1S/C17H23NO2/c1-17(10-13(17)11-18-14-4-5-14)12-3-6-15-16(9-12)20-8-2-7-19-15/h3,6,9,13-14,18H,2,4-5,7-8,10-11H2,1H3
InChIKeyURRUVORFEFMTQD-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.88
Rot. Bonds4

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

N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]cyclopropanamine (PubChem CID 62714394) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]cyclopropanamine
PubChem CID62714394
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC NameN-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]cyclopropanamine
SMILESCC1(c2ccc3c(c2)OCCCO3)CC1CNC1CC1
InChIInChI=1S/C17H23NO2/c1-17(10-13(17)11-18-14-4-5-14)12-3-6-15-16(9-12)20-8-2-7-19-15/h3,6,9,13-14,18H,2,4-5,7-8,10-11H2,1H3
InChIKeyURRUVORFEFMTQD-UHFFFAOYSA-N
XLogP2.88
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]propan-2-amine
CID 62704970
N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]-2-methylpropan-2-amine
CID 62713169
N-[[2-methyl-2-(4-propylphenyl)cyclopropyl]methyl]cyclopropanamine
CID 55105975
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclopropanamine
CID 62594065
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]methyl]cyclopropanamine
CID 62596832
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethylpyrrolidin-2-one
CID 66106751
6-(2-methyl-1,3-dioxan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 82129515
[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methanol
CID 116842464
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylcyclohexan-1-amine
CID 62788659
N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-3-yl]methyl]cyclopropanamine
CID 62513359
N-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-3-methylbutyl]cyclopropanamine
CID 79342430
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-ethoxycyclobutan-1-ol
CID 106823257

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]cyclopropanamine (CID 62714394) is N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]cyclopropanamine is CC1(c2ccc3c(c2)OCCCO3)CC1CNC1CC1.
What is the InChIKey of N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]cyclopropanamine?
The InChIKey is URRUVORFEFMTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-17(10-13(17)11-18-14-4-5-14)12-3-6-15-16(9-12)20-8-2-7-19-15/h3,6,9,13-14,18H,2,4-5,7-8,10-11H2,1H3.
What are the key properties of N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]cyclopropanamine?
N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]cyclopropanamine has a molecular weight of 273.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]cyclopropanamine is sourced from PubChem (CID 62714394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).