N-(1,3-benzodioxol-4-ylmethyl)cyclopent-3-en-1-amine

C13H15NO2 — CID 115696567

IUPACN-(1,3-benzodioxol-4-ylmethyl)cyclopent-3-en-1-amine
SMILESC1=CCC(NCc2cccc3c2OCO3)C1
InChIInChI=1S/C13H15NO2/c1-2-6-11(5-1)14-8-10-4-3-7-12-13(10)16-9-15-12/h1-4,7,11,14H,5-6,8-9H2
InChIKeySQCCVQDBULTCIA-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.22
Rot. Bonds3

About N-(1,3-benzodioxol-4-ylmethyl)cyclopent-3-en-1-amine

N-(1,3-benzodioxol-4-ylmethyl)cyclopent-3-en-1-amine (PubChem CID 115696567) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)cyclopent-3-en-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)cyclopent-3-en-1-amine
PubChem CID115696567
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)cyclopent-3-en-1-amine
SMILESC1=CCC(NCc2cccc3c2OCO3)C1
InChIInChI=1S/C13H15NO2/c1-2-6-11(5-1)14-8-10-4-3-7-12-13(10)16-9-15-12/h1-4,7,11,14H,5-6,8-9H2
InChIKeySQCCVQDBULTCIA-UHFFFAOYSA-N
XLogP2.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.22
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-benzodioxol-4-ylmethyl)oxolan-3-amine
CID 63335644
N-(1,3-benzodioxol-4-ylmethyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 60958341
N-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine
CID 63360334
N-(1,3-benzodioxol-4-ylmethyl)-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79357909
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dimethylcyclohexan-1-amine
CID 61212459
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline
CID 65467779
N-(1,3-benzodioxol-4-ylmethyl)-2,2-diethyloxan-4-amine
CID 82765208
N-(1,3-benzodioxol-4-ylmethyl)-2-methylcyclohexan-1-amine
CID 43583510
N-(1,3-benzodioxol-4-ylmethyl)-1-[(2-methylphenyl)methyl]piperidin-4-amine
CID 56796579
2-(1,3-benzodioxol-4-ylmethylamino)cyclobutane-1-carboxylic acid
CID 103243100
3-(1,3-benzodioxol-4-ylmethylamino)pyrrolidine-2,5-dione
CID 61211147
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dimethylpiperidin-1-amine
CID 83007219

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)cyclopent-3-en-1-amine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)cyclopent-3-en-1-amine (CID 115696567) is N-(1,3-benzodioxol-4-ylmethyl)cyclopent-3-en-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)cyclopent-3-en-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)cyclopent-3-en-1-amine is C1=CCC(NCc2cccc3c2OCO3)C1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)cyclopent-3-en-1-amine?
The InChIKey is SQCCVQDBULTCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-6-11(5-1)14-8-10-4-3-7-12-13(10)16-9-15-12/h1-4,7,11,14H,5-6,8-9H2.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)cyclopent-3-en-1-amine?
N-(1,3-benzodioxol-4-ylmethyl)cyclopent-3-en-1-amine has a molecular weight of 217.27 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)cyclopent-3-en-1-amine is sourced from PubChem (CID 115696567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).