N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-methylphenoxy)ethanamine

C18H20ClNO3 — CID 112844479

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-methylphenoxy)ethanamine
SMILESCc1ccccc1OCCNCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H20ClNO3/c1-13-4-2-3-5-16(13)21-7-6-20-12-14-10-15(19)18-17(11-14)22-8-9-23-18/h2-5,10-11,20H,6-9,12H2,1H3
InChIKeySFFQZQVEJSOHQR-UHFFFAOYSA-N
MW333.81 g/mol
LogP3.59
Rot. Bonds6

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-methylphenoxy)ethanamine

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-methylphenoxy)ethanamine (PubChem CID 112844479) has the molecular formula C18H20ClNO3 and a molecular weight of 333.81 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-methylphenoxy)ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-methylphenoxy)ethanamine
PubChem CID112844479
Molecular FormulaC18H20ClNO3
Molecular Weight333.81 g/mol
Exact Mass333.11
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-methylphenoxy)ethanamine
SMILESCc1ccccc1OCCNCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H20ClNO3/c1-13-4-2-3-5-16(13)21-7-6-20-12-14-10-15(19)18-17(11-14)22-8-9-23-18/h2-5,10-11,20H,6-9,12H2,1H3
InChIKeySFFQZQVEJSOHQR-UHFFFAOYSA-N
XLogP3.59
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.81
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-methylphenoxy)ethanamine 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

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxypropan-1-amine
CID 43087482
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)methanamine
CID 78802193
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 63306088
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]-3-methoxypropan-1-amine
CID 43217148
N-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethanamine;hydrochloride
CID 122199548
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-pyrimidin-2-ylethane-1,2-diamine
CID 47632511
2-[3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propoxy]ethanol
CID 103992734
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(6-methyl-3-pyridinyl)methanamine
CID 56813357
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-fluorophenyl)methanamine
CID 43217071
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43217153
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-methylphenoxy)ethanamine?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-methylphenoxy)ethanamine (CID 112844479) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-methylphenoxy)ethanamine.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-methylphenoxy)ethanamine?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-methylphenoxy)ethanamine is Cc1ccccc1OCCNCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-methylphenoxy)ethanamine?
The InChIKey is SFFQZQVEJSOHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-13-4-2-3-5-16(13)21-7-6-20-12-14-10-15(19)18-17(11-14)22-8-9-23-18/h2-5,10-11,20H,6-9,12H2,1H3.
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-methylphenoxy)ethanamine?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-methylphenoxy)ethanamine has a molecular weight of 333.81 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-methylphenoxy)ethanamine is sourced from PubChem (CID 112844479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).