2-[3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propoxy]ethanol

C14H20ClNO4 — CID 103992734

IUPAC2-[3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propoxy]ethanol
SMILESOCCOCCCNCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H20ClNO4/c15-12-8-11(9-13-14(12)20-7-6-19-13)10-16-2-1-4-18-5-3-17/h8-9,16-17H,1-7,10H2
InChIKeyVHQZUTHNFUEFIA-UHFFFAOYSA-N
MW301.77 g/mol
LogP1.60
Rot. Bonds8

About 2-[3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propoxy]ethanol

2-[3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propoxy]ethanol (PubChem CID 103992734) has the molecular formula C14H20ClNO4 and a molecular weight of 301.77 g/mol. Its IUPAC name is 2-[3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propoxy]ethanol.

Molecular Properties

Compound Name2-[3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propoxy]ethanol
PubChem CID103992734
Molecular FormulaC14H20ClNO4
Molecular Weight301.77 g/mol
Exact Mass301.11
IUPAC Name2-[3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propoxy]ethanol
SMILESOCCOCCCNCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H20ClNO4/c15-12-8-11(9-13-14(12)20-7-6-19-13)10-16-2-1-4-18-5-3-17/h8-9,16-17H,1-7,10H2
InChIKeyVHQZUTHNFUEFIA-UHFFFAOYSA-N
XLogP1.60
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propoxy]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propoxy]ethanol
CID 106309295
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxypropan-1-amine
CID 43087482
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methoxypropan-1-amine
CID 43217148
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43217196
5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]pentanenitrile
CID 119115198
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43217153
N'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propane-1,3-diamine
CID 60889915
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylsulfanylethanamine
CID 60658302
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79037114
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hexan-1-amine
CID 43217140
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 78816728
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405075

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propoxy]ethanol?
The IUPAC name of 2-[3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propoxy]ethanol (CID 103992734) is 2-[3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propoxy]ethanol.
What is the SMILES notation for 2-[3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propoxy]ethanol?
The canonical SMILES for 2-[3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propoxy]ethanol is OCCOCCCNCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 2-[3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propoxy]ethanol?
The InChIKey is VHQZUTHNFUEFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4/c15-12-8-11(9-13-14(12)20-7-6-19-13)10-16-2-1-4-18-5-3-17/h8-9,16-17H,1-7,10H2.
What are the key properties of 2-[3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propoxy]ethanol?
2-[3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propoxy]ethanol has a molecular weight of 301.77 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propoxy]ethanol is sourced from PubChem (CID 103992734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).