3-methoxy-N-propan-2-yl-2-(2,4,5-trichlorophenoxy)propan-1-amine

C13H18Cl3NO2 — CID 103228070

IUPAC3-methoxy-N-propan-2-yl-2-(2,4,5-trichlorophenoxy)propan-1-amine
SMILESCOCC(CNC(C)C)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H18Cl3NO2/c1-8(2)17-6-9(7-18-3)19-13-5-11(15)10(14)4-12(13)16/h4-5,8-9,17H,6-7H2,1-3H3
InChIKeyBVPXQLSLUOEIMA-UHFFFAOYSA-N
MW326.65 g/mol
LogP4.04
Rot. Bonds7

About 3-methoxy-N-propan-2-yl-2-(2,4,5-trichlorophenoxy)propan-1-amine

3-methoxy-N-propan-2-yl-2-(2,4,5-trichlorophenoxy)propan-1-amine (PubChem CID 103228070) has the molecular formula C13H18Cl3NO2 and a molecular weight of 326.65 g/mol. Its IUPAC name is 3-methoxy-N-propan-2-yl-2-(2,4,5-trichlorophenoxy)propan-1-amine.

Molecular Properties

Compound Name3-methoxy-N-propan-2-yl-2-(2,4,5-trichlorophenoxy)propan-1-amine
PubChem CID103228070
Molecular FormulaC13H18Cl3NO2
Molecular Weight326.65 g/mol
Exact Mass325.04
IUPAC Name3-methoxy-N-propan-2-yl-2-(2,4,5-trichlorophenoxy)propan-1-amine
SMILESCOCC(CNC(C)C)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H18Cl3NO2/c1-8(2)17-6-9(7-18-3)19-13-5-11(15)10(14)4-12(13)16/h4-5,8-9,17H,6-7H2,1-3H3
InChIKeyBVPXQLSLUOEIMA-UHFFFAOYSA-N
XLogP4.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.65
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-4-fluorophenoxy)-3-methoxy-N-propan-2-ylpropan-1-amine
CID 103228708
2-(4-bromo-2,5-dichlorophenoxy)-N-ethyl-3-methoxypropan-1-amine
CID 107661071
N-(2-methoxyethyl)-2-(2,4,5-trichlorophenoxy)propan-1-amine
CID 55092907
2-(4-bromo-2,5-dichlorophenoxy)-3-methoxy-N-propylpropan-1-amine
CID 107661120
3-methoxy-N-propan-2-yl-2-sulfanyloxypropan-1-amine
CID 135280864
3-methoxy-N-propan-2-yl-2-quinolin-5-yloxypropan-1-amine
CID 103229133
N-[2-(2-chloro-5-methylphenoxy)-3-methoxypropyl]-2-methylpropan-2-amine
CID 103228482
3-methoxy-N-propan-2-yl-2-(2-prop-2-enylphenoxy)propan-1-amine
CID 103228640
2-(3-bromophenoxy)-3-methoxy-N-propan-2-ylpropan-1-amine
CID 103228325
3-methoxy-2-(3-methyl-4-propan-2-ylphenoxy)-N-propan-2-ylpropan-1-amine
CID 103228196
2-(3-tert-butylphenoxy)-3-methoxy-N-propan-2-ylpropan-1-amine
CID 103228503
N-(2-methylpropyl)-2-(2,4,5-trichlorophenoxy)pentan-1-amine
CID 83046652

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-propan-2-yl-2-(2,4,5-trichlorophenoxy)propan-1-amine?
The IUPAC name of 3-methoxy-N-propan-2-yl-2-(2,4,5-trichlorophenoxy)propan-1-amine (CID 103228070) is 3-methoxy-N-propan-2-yl-2-(2,4,5-trichlorophenoxy)propan-1-amine.
What is the SMILES notation for 3-methoxy-N-propan-2-yl-2-(2,4,5-trichlorophenoxy)propan-1-amine?
The canonical SMILES for 3-methoxy-N-propan-2-yl-2-(2,4,5-trichlorophenoxy)propan-1-amine is COCC(CNC(C)C)Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 3-methoxy-N-propan-2-yl-2-(2,4,5-trichlorophenoxy)propan-1-amine?
The InChIKey is BVPXQLSLUOEIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl3NO2/c1-8(2)17-6-9(7-18-3)19-13-5-11(15)10(14)4-12(13)16/h4-5,8-9,17H,6-7H2,1-3H3.
What are the key properties of 3-methoxy-N-propan-2-yl-2-(2,4,5-trichlorophenoxy)propan-1-amine?
3-methoxy-N-propan-2-yl-2-(2,4,5-trichlorophenoxy)propan-1-amine has a molecular weight of 326.65 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-propan-2-yl-2-(2,4,5-trichlorophenoxy)propan-1-amine is sourced from PubChem (CID 103228070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).