1-[3-methyl-4-(2,4,5-trichlorophenoxy)phenyl]propan-2-amine

C16H16Cl3NO — CID 63816275

IUPAC1-[3-methyl-4-(2,4,5-trichlorophenoxy)phenyl]propan-2-amine
SMILESCc1cc(CC(C)N)ccc1Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H16Cl3NO/c1-9-5-11(6-10(2)20)3-4-15(9)21-16-8-13(18)12(17)7-14(16)19/h3-5,7-8,10H,6,20H2,1-2H3
InChIKeyMAUTVWCHVYKUHH-UHFFFAOYSA-N
MW344.67 g/mol
LogP5.64
Rot. Bonds4

About 1-[3-methyl-4-(2,4,5-trichlorophenoxy)phenyl]propan-2-amine

1-[3-methyl-4-(2,4,5-trichlorophenoxy)phenyl]propan-2-amine (PubChem CID 63816275) has the molecular formula C16H16Cl3NO and a molecular weight of 344.67 g/mol. Its IUPAC name is 1-[3-methyl-4-(2,4,5-trichlorophenoxy)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-methyl-4-(2,4,5-trichlorophenoxy)phenyl]propan-2-amine
PubChem CID63816275
Molecular FormulaC16H16Cl3NO
Molecular Weight344.67 g/mol
Exact Mass343.03
IUPAC Name1-[3-methyl-4-(2,4,5-trichlorophenoxy)phenyl]propan-2-amine
SMILESCc1cc(CC(C)N)ccc1Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H16Cl3NO/c1-9-5-11(6-10(2)20)3-4-15(9)21-16-8-13(18)12(17)7-14(16)19/h3-5,7-8,10H,6,20H2,1-2H3
InChIKeyMAUTVWCHVYKUHH-UHFFFAOYSA-N
XLogP5.64
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.67
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-bromo-2,5-dichlorophenoxy)-3-methylphenyl]propan-2-amine
CID 107661694
1-[4-(4-chloro-3-methylphenoxy)-3-methylphenyl]propan-2-amine
CID 63816442
1-[4-(4-chloro-3,5-dimethylphenoxy)-3-methylphenyl]propan-2-amine
CID 63803663
1-[4-(4-ethylphenoxy)-3-methylphenyl]propan-2-amine
CID 63817540
1-[3-chloro-4-(3,4-dimethylphenoxy)phenyl]propan-2-amine
CID 81166108
1-(4-chloro-3-methylphenyl)propan-2-amine;ethane
CID 143509041
1-[4-(3-ethylphenoxy)-3-methylphenyl]propan-2-amine
CID 63815930
1-[4-(5-bromo-2,3-difluorophenoxy)-3-methylphenyl]propan-2-amine
CID 107101984
1-[3-chloro-4-(4-chloro-2-methylphenoxy)phenyl]butan-2-amine
CID 81160055
1-[3-chloro-4-(2-ethoxyphenoxy)phenyl]propan-2-amine
CID 81159950
1-[6-(4-chloro-2-methylphenoxy)-3-pyridinyl]propan-2-amine
CID 80639510
1-[6-(2-chloro-4-methylphenoxy)-5-methyl-3-pyridinyl]propan-2-amine
CID 80639516

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(2,4,5-trichlorophenoxy)phenyl]propan-2-amine?
The IUPAC name of 1-[3-methyl-4-(2,4,5-trichlorophenoxy)phenyl]propan-2-amine (CID 63816275) is 1-[3-methyl-4-(2,4,5-trichlorophenoxy)phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-methyl-4-(2,4,5-trichlorophenoxy)phenyl]propan-2-amine?
The canonical SMILES for 1-[3-methyl-4-(2,4,5-trichlorophenoxy)phenyl]propan-2-amine is Cc1cc(CC(C)N)ccc1Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1-[3-methyl-4-(2,4,5-trichlorophenoxy)phenyl]propan-2-amine?
The InChIKey is MAUTVWCHVYKUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3NO/c1-9-5-11(6-10(2)20)3-4-15(9)21-16-8-13(18)12(17)7-14(16)19/h3-5,7-8,10H,6,20H2,1-2H3.
What are the key properties of 1-[3-methyl-4-(2,4,5-trichlorophenoxy)phenyl]propan-2-amine?
1-[3-methyl-4-(2,4,5-trichlorophenoxy)phenyl]propan-2-amine has a molecular weight of 344.67 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(2,4,5-trichlorophenoxy)phenyl]propan-2-amine is sourced from PubChem (CID 63816275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).