N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine

C18H25NO2 — CID 65353730

IUPACN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1(c2ccc3c(c2)OCCO3)CC=CC1
InChIInChI=1S/C18H25NO2/c1-14(2)12-19-13-18(7-3-4-8-18)15-5-6-16-17(11-15)21-10-9-20-16/h3-6,11,14,19H,7-10,12-13H2,1-2H3
InChIKeyJHTKAWDBNUSMFS-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.29
Rot. Bonds5

About N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine

N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine (PubChem CID 65353730) 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)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine
PubChem CID65353730
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC NameN-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1(c2ccc3c(c2)OCCO3)CC=CC1
InChIInChI=1S/C18H25NO2/c1-14(2)12-19-13-18(7-3-4-8-18)15-5-6-16-17(11-15)21-10-9-20-16/h3-6,11,14,19H,7-10,12-13H2,1-2H3
InChIKeyJHTKAWDBNUSMFS-UHFFFAOYSA-N
XLogP3.29
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(3-methoxyphenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine
CID 65353208
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methyl]propan-1-amine
CID 62596277
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine
CID 111037658
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methylpropyl)cyclopropane-1-carboxamide
CID 113198614
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-methylbutanamide
CID 51283138
N-[[1-(2-chloro-4-fluorophenyl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine
CID 65353467
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
CID 58080614
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethyl]-2-methylpropan-1-amine
CID 115479005
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enyl]-2-methylpropan-1-amine
CID 79346981
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpropan-1-amine
CID 43177362
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanol
CID 83690712
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 79342677

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine (CID 65353730) is N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCC1(c2ccc3c(c2)OCCO3)CC=CC1.
What is the InChIKey of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is JHTKAWDBNUSMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-14(2)12-19-13-18(7-3-4-8-18)15-5-6-16-17(11-15)21-10-9-20-16/h3-6,11,14,19H,7-10,12-13H2,1-2H3.
What are the key properties of N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine?
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 287.40 g/mol, XLogP of 3.29, 5 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)cyclopent-3-en-1-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 65353730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).