N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N',N'-di(propan-2-yl)ethane-1,2-diamine dichloride

C18H30Cl2N2O2-2 — CID 21228823

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N',N'-di(propan-2-yl)ethane-1,2-diamine dichloride
SMILESCCN(CCN(C(C)C)C(C)C)c1ccc2c(c1)OCCO2.[Cl-].[Cl-]
InChIInChI=1S/C18H30N2O2.2ClH/c1-6-19(9-10-20(14(2)3)15(4)5)16-7-8-17-18(13-16)22-12-11-21-17;;/h7-8,13-15H,6,9-12H2,1-5H3;2*1H/p-2
InChIKeyPCVYWYGWIQOWDL-UHFFFAOYSA-L
MW377.36 g/mol
LogP-2.59
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N',N'-di(propan-2-yl)ethane-1,2-diamine dichloride

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N',N'-di(propan-2-yl)ethane-1,2-diamine dichloride (PubChem CID 21228823) has the molecular formula C18H30Cl2N2O2-2 and a molecular weight of 377.36 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N',N'-di(propan-2-yl)ethane-1,2-diamine dichloride.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N',N'-di(propan-2-yl)ethane-1,2-diamine dichloride
PubChem CID21228823
Molecular FormulaC18H30Cl2N2O2-2
Molecular Weight377.36 g/mol
Exact Mass376.17
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N',N'-di(propan-2-yl)ethane-1,2-diamine dichloride
SMILESCCN(CCN(C(C)C)C(C)C)c1ccc2c(c1)OCCO2.[Cl-].[Cl-]
InChIInChI=1S/C18H30N2O2.2ClH/c1-6-19(9-10-20(14(2)3)15(4)5)16-7-8-17-18(13-16)22-12-11-21-17;;/h7-8,13-15H,6,9-12H2,1-5H3;2*1H/p-2
InChIKeyPCVYWYGWIQOWDL-UHFFFAOYSA-L
XLogP-2.59
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 5-2.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N',N'-di(propan-2-yl)ethane-1,2-diamine dichloride?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N',N'-di(propan-2-yl)ethane-1,2-diamine dichloride (CID 21228823) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N',N'-di(propan-2-yl)ethane-1,2-diamine dichloride.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N',N'-di(propan-2-yl)ethane-1,2-diamine dichloride?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N',N'-di(propan-2-yl)ethane-1,2-diamine dichloride is CCN(CCN(C(C)C)C(C)C)c1ccc2c(c1)OCCO2.[Cl-].[Cl-].
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N',N'-di(propan-2-yl)ethane-1,2-diamine dichloride?
The InChIKey is PCVYWYGWIQOWDL-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H30N2O2.2ClH/c1-6-19(9-10-20(14(2)3)15(4)5)16-7-8-17-18(13-16)22-12-11-21-17;;/h7-8,13-15H,6,9-12H2,1-5H3;2*1H/p-2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N',N'-di(propan-2-yl)ethane-1,2-diamine dichloride?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N',N'-di(propan-2-yl)ethane-1,2-diamine dichloride has a molecular weight of 377.36 g/mol, XLogP of -2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N',N'-di(propan-2-yl)ethane-1,2-diamine dichloride is sourced from PubChem (CID 21228823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).