N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]methyl]cyclopropanamine

C18H25NO2 — CID 62596832

IUPACN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]methyl]cyclopropanamine
SMILESc1cc2c(cc1C1(CNC3CC3)CCCCC1)OCCO2
InChIInChI=1S/C18H25NO2/c1-2-8-18(9-3-1,13-19-15-5-6-15)14-4-7-16-17(12-14)21-11-10-20-16/h4,7,12,15,19H,1-3,5-6,8-11,13H2
InChIKeyVALNBEXVBVDLEO-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.41
Rot. Bonds4

About N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]methyl]cyclopropanamine

N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]methyl]cyclopropanamine (PubChem CID 62596832) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]methyl]cyclopropanamine
PubChem CID62596832
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC NameN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]methyl]cyclopropanamine
SMILESc1cc2c(cc1C1(CNC3CC3)CCCCC1)OCCO2
InChIInChI=1S/C18H25NO2/c1-2-8-18(9-3-1,13-19-15-5-6-15)14-4-7-16-17(12-14)21-11-10-20-16/h4,7,12,15,19H,1-3,5-6,8-11,13H2
InChIKeyVALNBEXVBVDLEO-UHFFFAOYSA-N
XLogP3.41
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]methyl]cyclopropanamine (CID 62596832) is N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]methyl]cyclopropanamine is c1cc2c(cc1C1(CNC3CC3)CCCCC1)OCCO2.
What is the InChIKey of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]methyl]cyclopropanamine?
The InChIKey is VALNBEXVBVDLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-2-8-18(9-3-1,13-19-15-5-6-15)14-4-7-16-17(12-14)21-11-10-20-16/h4,7,12,15,19H,1-3,5-6,8-11,13H2.
What are the key properties of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]methyl]cyclopropanamine?
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]methyl]cyclopropanamine has a molecular weight of 287.40 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexyl]methyl]cyclopropanamine is sourced from PubChem (CID 62596832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).