N-[1,3-benzodioxol-5-yl-(2,5-dichlorophenyl)methyl]ethanamine

C16H15Cl2NO2 — CID 43492997

IUPACN-[1,3-benzodioxol-5-yl-(2,5-dichlorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)OCO2)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H15Cl2NO2/c1-2-19-16(12-8-11(17)4-5-13(12)18)10-3-6-14-15(7-10)21-9-20-14/h3-8,16,19H,2,9H2,1H3
InChIKeyAOZDNNMZJFDFBA-UHFFFAOYSA-N
MW324.21 g/mol
LogP4.42
Rot. Bonds4

About N-[1,3-benzodioxol-5-yl-(2,5-dichlorophenyl)methyl]ethanamine

N-[1,3-benzodioxol-5-yl-(2,5-dichlorophenyl)methyl]ethanamine (PubChem CID 43492997) has the molecular formula C16H15Cl2NO2 and a molecular weight of 324.21 g/mol. Its IUPAC name is N-[1,3-benzodioxol-5-yl-(2,5-dichlorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1,3-benzodioxol-5-yl-(2,5-dichlorophenyl)methyl]ethanamine
PubChem CID43492997
Molecular FormulaC16H15Cl2NO2
Molecular Weight324.21 g/mol
Exact Mass323.05
IUPAC NameN-[1,3-benzodioxol-5-yl-(2,5-dichlorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)OCO2)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H15Cl2NO2/c1-2-19-16(12-8-11(17)4-5-13(12)18)10-3-6-14-15(7-10)21-9-20-14/h3-8,16,19H,2,9H2,1H3
InChIKeyAOZDNNMZJFDFBA-UHFFFAOYSA-N
XLogP4.42
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-N-methylmethanamine
CID 43481461
N-[bis(2,5-dichlorophenyl)methyl]ethanamine
CID 43493009
1,3-benzodioxol-5-yl-(2,5-dichlorophenyl)methanol
CID 61082005
N-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine
CID 43489246
N-[(3,5-dibromophenyl)-(2,5-dichlorophenyl)methyl]ethanamine
CID 107974842
N-[(5-chloro-2-fluorophenyl)-phenylmethyl]ethanamine
CID 43489085
N-[(5-bromo-2-chlorophenyl)-(2,5-dichlorophenyl)methyl]ethanamine
CID 43492925
6-[chloro-(2,5-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433969
N-[(5-chloro-2-methylphenyl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 82870566
N-[(5-chloro-2-methylphenyl)-(4-methylphenyl)methyl]ethanamine
CID 82884123
N-[(2-chloro-4,5-dimethylphenyl)-(4-chlorophenyl)methyl]ethanamine
CID 115484011
N-[(2,5-dichlorophenyl)-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 43491174

Frequently Asked Questions

What is the IUPAC name of N-[1,3-benzodioxol-5-yl-(2,5-dichlorophenyl)methyl]ethanamine?
The IUPAC name of N-[1,3-benzodioxol-5-yl-(2,5-dichlorophenyl)methyl]ethanamine (CID 43492997) is N-[1,3-benzodioxol-5-yl-(2,5-dichlorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[1,3-benzodioxol-5-yl-(2,5-dichlorophenyl)methyl]ethanamine?
The canonical SMILES for N-[1,3-benzodioxol-5-yl-(2,5-dichlorophenyl)methyl]ethanamine is CCNC(c1ccc2c(c1)OCO2)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[1,3-benzodioxol-5-yl-(2,5-dichlorophenyl)methyl]ethanamine?
The InChIKey is AOZDNNMZJFDFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO2/c1-2-19-16(12-8-11(17)4-5-13(12)18)10-3-6-14-15(7-10)21-9-20-14/h3-8,16,19H,2,9H2,1H3.
What are the key properties of N-[1,3-benzodioxol-5-yl-(2,5-dichlorophenyl)methyl]ethanamine?
N-[1,3-benzodioxol-5-yl-(2,5-dichlorophenyl)methyl]ethanamine has a molecular weight of 324.21 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-benzodioxol-5-yl-(2,5-dichlorophenyl)methyl]ethanamine is sourced from PubChem (CID 43492997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).