N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pent-4-yn-1-amine

C14H17NO2 — CID 113243560

IUPACN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pent-4-yn-1-amine
SMILESC#CCCCNCc1cccc2c1OCCO2
InChIInChI=1S/C14H17NO2/c1-2-3-4-8-15-11-12-6-5-7-13-14(12)17-10-9-16-13/h1,5-7,15H,3-4,8-11H2
InChIKeyWRTXFSFZLCQEJC-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.96
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pent-4-yn-1-amine

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pent-4-yn-1-amine (PubChem CID 113243560) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pent-4-yn-1-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pent-4-yn-1-amine
PubChem CID113243560
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pent-4-yn-1-amine
SMILESC#CCCCNCc1cccc2c1OCCO2
InChIInChI=1S/C14H17NO2/c1-2-3-4-8-15-11-12-6-5-7-13-14(12)17-10-9-16-13/h1,5-7,15H,3-4,8-11H2
InChIKeyWRTXFSFZLCQEJC-UHFFFAOYSA-N
XLogP1.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pentan-1-amine
CID 43583339
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine
CID 43583268
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methylsulfanylbutan-1-amine
CID 115639253
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol
CID 106840547
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-ethenoxypropan-1-amine
CID 43583752
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexan-1-ol
CID 103924139
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-methylbutan-1-amine
CID 43583425
N-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethyl]-2-methylpropanamide
CID 43583637
5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pentanamide
CID 106234592
1-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 43583314
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpropan-1-amine
CID 43583302
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pent-4-yn-1-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pent-4-yn-1-amine (CID 113243560) is N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pent-4-yn-1-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pent-4-yn-1-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pent-4-yn-1-amine is C#CCCCNCc1cccc2c1OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pent-4-yn-1-amine?
The InChIKey is WRTXFSFZLCQEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-2-3-4-8-15-11-12-6-5-7-13-14(12)17-10-9-16-13/h1,5-7,15H,3-4,8-11H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pent-4-yn-1-amine?
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pent-4-yn-1-amine has a molecular weight of 231.29 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pent-4-yn-1-amine is sourced from PubChem (CID 113243560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).