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

C17H18ClNO2 — CID 105106296

IUPACN-[(3-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine
SMILESCCNC(c1cccc(Cl)c1)c1cccc2c1OCCO2
InChIInChI=1S/C17H18ClNO2/c1-2-19-16(12-5-3-6-13(18)11-12)14-7-4-8-15-17(14)21-10-9-20-15/h3-8,11,16,19H,2,9-10H2,1H3
InChIKeyOFHNMXPAPUKHIT-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.81
Rot. Bonds4

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

N-[(3-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine (PubChem CID 105106296) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is N-[(3-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine
PubChem CID105106296
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC NameN-[(3-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine
SMILESCCNC(c1cccc(Cl)c1)c1cccc2c1OCCO2
InChIInChI=1S/C17H18ClNO2/c1-2-19-16(12-5-3-6-13(18)11-12)14-7-4-8-15-17(14)21-10-9-20-15/h3-8,11,16,19H,2,9-10H2,1H3
InChIKeyOFHNMXPAPUKHIT-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-[(3-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

N-[(3-chlorophenyl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
CID 114744933
N-[(2-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine
CID 105099624
N-[2,3-dihydro-1,4-benzodioxin-5-yl(furan-2-yl)methyl]ethanamine
CID 105146902
N-[(3-chlorophenyl)-(2,3-dichlorophenyl)methyl]ethanamine
CID 63412201
N-[2,3-dihydro-1,4-benzodioxin-5-yl-(5-methylthiophen-2-yl)methyl]ethanamine
CID 105162028
N-[2,3-dihydro-1,4-benzodioxin-5-yl-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102841110
N-[(3-chlorophenyl)-(2-fluoro-3-methylphenyl)methyl]ethanamine
CID 115811950
N-[(3-chlorophenyl)-(2,4,5-trimethylphenyl)methyl]ethanamine
CID 64989691
N-[(2-bromo-3-methylphenyl)-(3-chlorophenyl)methyl]ethanamine
CID 107984777
(3S)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(ethylamino)propan-1-ol
CID 97177429
2-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methylethanamine
CID 62503751
N-[(3-chlorophenyl)-(2,5-difluorophenyl)methyl]ethanamine
CID 43490220

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine?
The IUPAC name of N-[(3-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine (CID 105106296) is N-[(3-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine is CCNC(c1cccc(Cl)c1)c1cccc2c1OCCO2.
What is the InChIKey of N-[(3-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine?
The InChIKey is OFHNMXPAPUKHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-2-19-16(12-5-3-6-13(18)11-12)14-7-4-8-15-17(14)21-10-9-20-15/h3-8,11,16,19H,2,9-10H2,1H3.
What are the key properties of N-[(3-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine?
N-[(3-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-[(3-chlorophenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]ethanamine is sourced from PubChem (CID 105106296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).