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

C13H16ClNO3 — CID 115635519

IUPAC2-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]prop-2-en-1-amine
SMILESC=C(Cl)CNCc1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C13H16ClNO3/c1-9(14)7-15-8-10-5-11(16-2)13-12(6-10)17-3-4-18-13/h5-6,15H,1,3-4,7-8H2,2H3
InChIKeyIHWSXSYTIXYDDA-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.31
Rot. Bonds5

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

2-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]prop-2-en-1-amine (PubChem CID 115635519) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]prop-2-en-1-amine
PubChem CID115635519
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]prop-2-en-1-amine
SMILESC=C(Cl)CNCc1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C13H16ClNO3/c1-9(14)7-15-8-10-5-11(16-2)13-12(6-10)17-3-4-18-13/h5-6,15H,1,3-4,7-8H2,2H3
InChIKeyIHWSXSYTIXYDDA-UHFFFAOYSA-N
XLogP2.31
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]prop-2-en-1-amine with MolForge

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Related Compounds

2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N,N-dimethylacetamide
CID 60658456
N-ethyl-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N-methylacetamide
CID 104923517
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
2-chloro-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-en-1-amine
CID 115574854
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]-1-(4-methoxyphenyl)methanamine
CID 30610505
3-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]cyclopentan-1-ol
CID 103270686
1-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 32669709
N'-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propane-1,3-diamine
CID 60894834
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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]prop-2-en-1-amine?
The IUPAC name of 2-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]prop-2-en-1-amine (CID 115635519) is 2-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for 2-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for 2-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]prop-2-en-1-amine is C=C(Cl)CNCc1cc(OC)c2c(c1)OCCO2.
What is the InChIKey of 2-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]prop-2-en-1-amine?
The InChIKey is IHWSXSYTIXYDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-9(14)7-15-8-10-5-11(16-2)13-12(6-10)17-3-4-18-13/h5-6,15H,1,3-4,7-8H2,2H3.
What are the key properties of 2-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]prop-2-en-1-amine?
2-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]prop-2-en-1-amine has a molecular weight of 269.73 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 115635519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).