3-(3,4-dichlorophenoxy)-N-methyl-3-phenylpropan-1-amine

C16H17Cl2NO — CID 57159249

IUPAC3-(3,4-dichlorophenoxy)-N-methyl-3-phenylpropan-1-amine
SMILESCNCCC(Oc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C16H17Cl2NO/c1-19-10-9-16(12-5-3-2-4-6-12)20-13-7-8-14(17)15(18)11-13/h2-8,11,16,19H,9-10H2,1H3
InChIKeyOEQIGTWNCYKBKZ-UHFFFAOYSA-N
MW310.22 g/mol
LogP4.72
Rot. Bonds6

About 3-(3,4-dichlorophenoxy)-N-methyl-3-phenylpropan-1-amine

3-(3,4-dichlorophenoxy)-N-methyl-3-phenylpropan-1-amine (PubChem CID 57159249) has the molecular formula C16H17Cl2NO and a molecular weight of 310.22 g/mol. Its IUPAC name is 3-(3,4-dichlorophenoxy)-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name3-(3,4-dichlorophenoxy)-N-methyl-3-phenylpropan-1-amine
PubChem CID57159249
Molecular FormulaC16H17Cl2NO
Molecular Weight310.22 g/mol
Exact Mass309.07
IUPAC Name3-(3,4-dichlorophenoxy)-N-methyl-3-phenylpropan-1-amine
SMILESCNCCC(Oc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C16H17Cl2NO/c1-19-10-9-16(12-5-3-2-4-6-12)20-13-7-8-14(17)15(18)11-13/h2-8,11,16,19H,9-10H2,1H3
InChIKeyOEQIGTWNCYKBKZ-UHFFFAOYSA-N
XLogP4.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenoxy)-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of 3-(3,4-dichlorophenoxy)-N-methyl-3-phenylpropan-1-amine (CID 57159249) is 3-(3,4-dichlorophenoxy)-N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for 3-(3,4-dichlorophenoxy)-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for 3-(3,4-dichlorophenoxy)-N-methyl-3-phenylpropan-1-amine is CNCCC(Oc1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of 3-(3,4-dichlorophenoxy)-N-methyl-3-phenylpropan-1-amine?
The InChIKey is OEQIGTWNCYKBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO/c1-19-10-9-16(12-5-3-2-4-6-12)20-13-7-8-14(17)15(18)11-13/h2-8,11,16,19H,9-10H2,1H3.
What are the key properties of 3-(3,4-dichlorophenoxy)-N-methyl-3-phenylpropan-1-amine?
3-(3,4-dichlorophenoxy)-N-methyl-3-phenylpropan-1-amine has a molecular weight of 310.22 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenoxy)-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 57159249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).