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

C17H18ClNO2 — CID 105099624

IUPACN-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine
SMILESCCNC(c1ccccc1Cl)c1cccc2c1OCCO2
InChIInChI=1S/C17H18ClNO2/c1-2-19-16(12-6-3-4-8-14(12)18)13-7-5-9-15-17(13)21-11-10-20-15/h3-9,16,19H,2,10-11H2,1H3
InChIKeySBWLQMRKJXLHKX-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.81
Rot. Bonds4

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

N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine (PubChem CID 105099624) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine
PubChem CID105099624
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC NameN-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine
SMILESCCNC(c1ccccc1Cl)c1cccc2c1OCCO2
InChIInChI=1S/C17H18ClNO2/c1-2-19-16(12-6-3-4-8-14(12)18)13-7-5-9-15-17(13)21-11-10-20-15/h3-9,16,19H,2,10-11H2,1H3
InChIKeySBWLQMRKJXLHKX-UHFFFAOYSA-N
XLogP3.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]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

1-(2-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methylmethanamine
CID 105099430
N-[(3-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine
CID 105106296
N-[2,3-dihydro-1,4-benzodioxin-5-yl(furan-2-yl)methyl]ethanamine
CID 105146902
N-[2,3-dihydro-1,4-benzodioxin-5-yl-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102841110
N-[2,3-dihydro-1,4-benzodioxin-5-yl-(5-methylthiophen-2-yl)methyl]ethanamine
CID 105162028
(1S)-1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine
CID 81374034
(1R)-1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine
CID 81374221
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(2-chlorophenyl)methyl]ethanamine
CID 104541804
[(2,3-dichlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]hydrazine
CID 105301665
(3S)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(ethylamino)propan-1-ol
CID 97177429
N-[(2-chloro-3-fluorophenyl)-(2-chlorophenyl)methyl]ethanamine
CID 115801146
N-[bis(2,3-dichlorophenyl)methyl]ethanamine
CID 115851351

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine?
The IUPAC name of N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine (CID 105099624) is N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine is CCNC(c1ccccc1Cl)c1cccc2c1OCCO2.
What is the InChIKey of N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine?
The InChIKey is SBWLQMRKJXLHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-2-19-16(12-6-3-4-8-14(12)18)13-7-5-9-15-17(13)21-11-10-20-15/h3-9,16,19H,2,10-11H2,1H3.
What are the key properties of N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine?
N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine has a molecular weight of 303.79 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine is sourced from PubChem (CID 105099624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).