1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-2-methylpropan-2-ol

C15H22ClNO3 — CID 78964731

IUPAC1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-2-methylpropan-2-ol
SMILESCCN(Cc1cc(Cl)c2c(c1)OCCO2)CC(C)(C)O
InChIInChI=1S/C15H22ClNO3/c1-4-17(10-15(2,3)18)9-11-7-12(16)14-13(8-11)19-5-6-20-14/h7-8,18H,4-6,9-10H2,1-3H3
InChIKeyHHPDIBNASCYUAD-UHFFFAOYSA-N
MW299.80 g/mol
LogP2.70
Rot. Bonds5

About 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-2-methylpropan-2-ol

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-2-methylpropan-2-ol (PubChem CID 78964731) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-2-methylpropan-2-ol
PubChem CID78964731
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-2-methylpropan-2-ol
SMILESCCN(Cc1cc(Cl)c2c(c1)OCCO2)CC(C)(C)O
InChIInChI=1S/C15H22ClNO3/c1-4-17(10-15(2,3)18)9-11-7-12(16)14-13(8-11)19-5-6-20-14/h7-8,18H,4-6,9-10H2,1-3H3
InChIKeyHHPDIBNASCYUAD-UHFFFAOYSA-N
XLogP2.70
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-2-methylpropan-2-ol with MolForge

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Related Compounds

2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]-2-methylpropan-1-ol
CID 115640800
7-(diethylaminomethyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
CID 83271643
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methylpropane-1,2-diol
CID 66170058
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 43656778
2-[benzyl-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]amino]acetamide
CID 87018043
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid
CID 60839136
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N-ethylazetidin-3-amine
CID 66181950
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 43217055
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl-methylamino]ethanol
CID 60684036
5-chloro-N,N-diethyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 60651938
2-amino-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpentanamide
CID 119720766
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-diethylguanidine;hydroiodide
CID 91659402

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-2-methylpropan-2-ol (CID 78964731) is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-2-methylpropan-2-ol is CCN(Cc1cc(Cl)c2c(c1)OCCO2)CC(C)(C)O.
What is the InChIKey of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-2-methylpropan-2-ol?
The InChIKey is HHPDIBNASCYUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-4-17(10-15(2,3)18)9-11-7-12(16)14-13(8-11)19-5-6-20-14/h7-8,18H,4-6,9-10H2,1-3H3.
What are the key properties of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-2-methylpropan-2-ol?
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-2-methylpropan-2-ol has a molecular weight of 299.80 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-ethylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 78964731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).