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

C14H17NO3 — CID 113342021

IUPACN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]but-2-yn-1-amine
SMILESCC#CCNCc1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C14H17NO3/c1-3-4-5-15-10-11-8-12(16-2)14-13(9-11)17-6-7-18-14/h8-9,15H,5-7,10H2,1-2H3
InChIKeyBNOKIWOQIAFAQK-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.58
Rot. Bonds4

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

N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]but-2-yn-1-amine (PubChem CID 113342021) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]but-2-yn-1-amine.

Molecular Properties

Compound NameN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]but-2-yn-1-amine
PubChem CID113342021
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC NameN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]but-2-yn-1-amine
SMILESCC#CCNCc1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C14H17NO3/c1-3-4-5-15-10-11-8-12(16-2)14-13(9-11)17-6-7-18-14/h8-9,15H,5-7,10H2,1-2H3
InChIKeyBNOKIWOQIAFAQK-UHFFFAOYSA-N
XLogP1.58
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethylpropan-1-amine
CID 61166639
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(4-methoxyphenyl)methanamine
CID 30610505
2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N,N-dimethylacetamide
CID 60658456
1-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 32669709
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]propane-1,3-diamine
CID 60894834
2-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]prop-2-en-1-amine
CID 115635519
N',N'-diethyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethane-1,2-diamine
CID 60692548
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]cyclopent-3-en-1-amine
CID 115696385
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]-3-methylsulfanylbutan-1-amine
CID 115604427

Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]but-2-yn-1-amine?
The IUPAC name of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]but-2-yn-1-amine (CID 113342021) is N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]but-2-yn-1-amine.
What is the SMILES notation for N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]but-2-yn-1-amine?
The canonical SMILES for N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]but-2-yn-1-amine is CC#CCNCc1cc(OC)c2c(c1)OCCO2.
What is the InChIKey of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]but-2-yn-1-amine?
The InChIKey is BNOKIWOQIAFAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-4-5-15-10-11-8-12(16-2)14-13(9-11)17-6-7-18-14/h8-9,15H,5-7,10H2,1-2H3.
What are the key properties of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]but-2-yn-1-amine?
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]but-2-yn-1-amine has a molecular weight of 247.29 g/mol, XLogP of 1.58, 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]but-2-yn-1-amine is sourced from PubChem (CID 113342021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).