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

C18H27NO2 — CID 62713169

IUPACN-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC1CC1(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H27NO2/c1-17(2,3)19-12-14-11-18(14,4)13-6-7-15-16(10-13)21-9-5-8-20-15/h6-7,10,14,19H,5,8-9,11-12H2,1-4H3
InChIKeyXTGDXHNVSYCGNC-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.51
Rot. Bonds3

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

N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]-2-methylpropan-2-amine (PubChem CID 62713169) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]-2-methylpropan-2-amine
PubChem CID62713169
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC NameN-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC1CC1(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H27NO2/c1-17(2,3)19-12-14-11-18(14,4)13-6-7-15-16(10-13)21-9-5-8-20-15/h6-7,10,14,19H,5,8-9,11-12H2,1-4H3
InChIKeyXTGDXHNVSYCGNC-UHFFFAOYSA-N
XLogP3.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]-2-methylpropan-2-amine 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]cyclopropanamine
CID 62714394
[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)-3-ethoxycyclobutan-1-ol
CID 106823257
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethylpyrrolidin-2-one
CID 66106751
3-[[2-(1,3-benzodioxol-5-yl)-2-methylcyclopropyl]methyl]-6-tert-butyl-2,3-dihydro-1,4-benzodioxine
CID 146342528
6-(2-methyl-1,3-dioxan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 82129515
N-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,2-dimethylcyclopropyl)methyl]ethanamine
CID 107001028
[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropyl]methanol
CID 116963432
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methyl]propan-1-amine
CID 62596277
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropane-1,2-diamine
CID 115131610
(5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,5-dimethylimidazolidine-2,4-dione
CID 94175440

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]-2-methylpropan-2-amine (CID 62713169) is N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCC1CC1(C)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]-2-methylpropan-2-amine?
The InChIKey is XTGDXHNVSYCGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-17(2,3)19-12-14-11-18(14,4)13-6-7-15-16(10-13)21-9-5-8-20-15/h6-7,10,14,19H,5,8-9,11-12H2,1-4H3.
What are the key properties of N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]-2-methylpropan-2-amine?
N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]-2-methylpropan-2-amine has a molecular weight of 289.42 g/mol, XLogP of 3.51, 3 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]-2-methylpropan-2-amine is sourced from PubChem (CID 62713169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).