N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopent-3-en-1-amine

C15H19NO3 — CID 115696385

IUPACN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopent-3-en-1-amine
SMILESCOc1cc(CNC2CC=CC2)cc2c1OCCO2
InChIInChI=1S/C15H19NO3/c1-17-13-8-11(10-16-12-4-2-3-5-12)9-14-15(13)19-7-6-18-14/h2-3,8-9,12,16H,4-7,10H2,1H3
InChIKeyZSWAPVDYYIEHQW-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.27
Rot. Bonds4

About N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopent-3-en-1-amine

N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopent-3-en-1-amine (PubChem CID 115696385) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopent-3-en-1-amine.

Molecular Properties

Compound NameN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopent-3-en-1-amine
PubChem CID115696385
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC NameN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopent-3-en-1-amine
SMILESCOc1cc(CNC2CC=CC2)cc2c1OCCO2
InChIInChI=1S/C15H19NO3/c1-17-13-8-11(10-16-12-4-2-3-5-12)9-14-15(13)19-7-6-18-14/h2-3,8-9,12,16H,4-7,10H2,1H3
InChIKeyZSWAPVDYYIEHQW-UHFFFAOYSA-N
XLogP2.27
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine
CID 60590073
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-2-amine
CID 60657642
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]but-2-yn-1-amine
CID 113342021
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 56827821
1-cyclobutyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 60790517
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethylpropan-1-amine
CID 61166639
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 115642853
N-cyclopentyloxy-1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methanamine
CID 83229552
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylcyclohexan-1-amine
CID 103653357
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine
CID 106415510
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(oxolan-3-yl)methanamine
CID 60919902
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(4-methoxyphenyl)methanamine
CID 30610505

Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopent-3-en-1-amine?
The IUPAC name of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopent-3-en-1-amine (CID 115696385) is N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopent-3-en-1-amine.
What is the SMILES notation for N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopent-3-en-1-amine?
The canonical SMILES for N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopent-3-en-1-amine is COc1cc(CNC2CC=CC2)cc2c1OCCO2.
What is the InChIKey of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopent-3-en-1-amine?
The InChIKey is ZSWAPVDYYIEHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-17-13-8-11(10-16-12-4-2-3-5-12)9-14-15(13)19-7-6-18-14/h2-3,8-9,12,16H,4-7,10H2,1H3.
What are the key properties of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopent-3-en-1-amine?
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopent-3-en-1-amine has a molecular weight of 261.32 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopent-3-en-1-amine is sourced from PubChem (CID 115696385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).