N-pent-3-ynyl-2,3-dihydro-1,4-benzodioxin-6-amine

C13H15NO2 — CID 104744129

IUPACN-pent-3-ynyl-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCC#CCCNc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15NO2/c1-2-3-4-7-14-11-5-6-12-13(10-11)16-9-8-15-12/h5-6,10,14H,4,7-9H2,1H3
InChIKeyRKQINQZCPXNEJH-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.28
Rot. Bonds3

About N-pent-3-ynyl-2,3-dihydro-1,4-benzodioxin-6-amine

N-pent-3-ynyl-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 104744129) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is N-pent-3-ynyl-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-pent-3-ynyl-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID104744129
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC NameN-pent-3-ynyl-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCC#CCCNc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15NO2/c1-2-3-4-7-14-11-5-6-12-13(10-11)16-9-8-15-12/h5-6,10,14H,4,7-9H2,1H3
InChIKeyRKQINQZCPXNEJH-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 15482224
N-hexyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 28876640
N-decyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 63487624
N-(4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 114209373
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-2-ol
CID 39242231
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)butanoate
CID 43377888
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanenitrile
CID 43245373
N-(2,6-dimethylheptan-4-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 29035143
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
3-N,3-N-dimethyl-1-N-pent-3-ynylbenzene-1,3-diamine
CID 104807429
N-(2-ethoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43387899
N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43807581

Frequently Asked Questions

What is the IUPAC name of N-pent-3-ynyl-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-pent-3-ynyl-2,3-dihydro-1,4-benzodioxin-6-amine (CID 104744129) is N-pent-3-ynyl-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-pent-3-ynyl-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-pent-3-ynyl-2,3-dihydro-1,4-benzodioxin-6-amine is CC#CCCNc1ccc2c(c1)OCCO2.
What is the InChIKey of N-pent-3-ynyl-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is RKQINQZCPXNEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-3-4-7-14-11-5-6-12-13(10-11)16-9-8-15-12/h5-6,10,14H,4,7-9H2,1H3.
What are the key properties of N-pent-3-ynyl-2,3-dihydro-1,4-benzodioxin-6-amine?
N-pent-3-ynyl-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 217.27 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-3-ynyl-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 104744129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).