N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride

C20H27ClN2O3 — CID 163330113

IUPACN-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride
SMILESCN(C)CCNCc1ccc(OCc2ccc3c(c2)OCCO3)cc1.Cl
InChIInChI=1S/C20H26N2O3.ClH/c1-22(2)10-9-21-14-16-3-6-18(7-4-16)25-15-17-5-8-19-20(13-17)24-12-11-23-19;/h3-8,13,21H,9-12,14-15H2,1-2H3;1H
InChIKeyIDOPIADLSZNHMH-UHFFFAOYSA-N
MW378.90 g/mol
LogP3.11
Rot. Bonds8

About N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride

N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride (PubChem CID 163330113) has the molecular formula C20H27ClN2O3 and a molecular weight of 378.90 g/mol. Its IUPAC name is N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride
PubChem CID163330113
Molecular FormulaC20H27ClN2O3
Molecular Weight378.90 g/mol
Exact Mass378.17
IUPAC NameN-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride
SMILESCN(C)CCNCc1ccc(OCc2ccc3c(c2)OCCO3)cc1.Cl
InChIInChI=1S/C20H26N2O3.ClH/c1-22(2)10-9-21-14-16-3-6-18(7-4-16)25-15-17-5-8-19-20(13-17)24-12-11-23-19;/h3-8,13,21H,9-12,14-15H2,1-2H3;1H
InChIKeyIDOPIADLSZNHMH-UHFFFAOYSA-N
XLogP3.11
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride?
The IUPAC name of N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride (CID 163330113) is N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride?
The canonical SMILES for N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride is CN(C)CCNCc1ccc(OCc2ccc3c(c2)OCCO3)cc1.Cl.
What is the InChIKey of N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride?
The InChIKey is IDOPIADLSZNHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3.ClH/c1-22(2)10-9-21-14-16-3-6-18(7-4-16)25-15-17-5-8-19-20(13-17)24-12-11-23-19;/h3-8,13,21H,9-12,14-15H2,1-2H3;1H.
What are the key properties of N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride?
N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride has a molecular weight of 378.90 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 163330113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).