N-[[5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine

C14H13Cl3N2O2 — CID 62449798

IUPACN-[[5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine
SMILESClc1cc(Cl)c(OCc2cc(CNC3CC3)no2)cc1Cl
InChIInChI=1S/C14H13Cl3N2O2/c15-11-4-13(17)14(5-12(11)16)20-7-10-3-9(19-21-10)6-18-8-1-2-8/h3-5,8,18H,1-2,6-7H2
InChIKeyTUYADUDGUXURDV-UHFFFAOYSA-N
MW347.63 g/mol
LogP4.47
Rot. Bonds6

About N-[[5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine

N-[[5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine (PubChem CID 62449798) has the molecular formula C14H13Cl3N2O2 and a molecular weight of 347.63 g/mol. Its IUPAC name is N-[[5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine
PubChem CID62449798
Molecular FormulaC14H13Cl3N2O2
Molecular Weight347.63 g/mol
Exact Mass346.00
IUPAC NameN-[[5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine
SMILESClc1cc(Cl)c(OCc2cc(CNC3CC3)no2)cc1Cl
InChIInChI=1S/C14H13Cl3N2O2/c15-11-4-13(17)14(5-12(11)16)20-7-10-3-9(19-21-10)6-18-8-1-2-8/h3-5,8,18H,1-2,6-7H2
InChIKeyTUYADUDGUXURDV-UHFFFAOYSA-N
XLogP4.47
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.63
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine 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-[[5-[(2-fluoro-3-methylphenoxy)methyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine
CID 107661286
N-[[5-[(2-propan-2-ylphenoxy)methyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine
CID 62459429
N-[[5-[(5-fluoro-2-methylphenoxy)methyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine
CID 102986776
N-[[5-(3-methoxypropoxymethyl)-1,2-oxazol-3-yl]methyl]cyclopropanamine
CID 62440537
5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397549
N-[[5-(2-butoxyethoxymethyl)-1,2-oxazol-3-yl]methyl]cyclopropanamine
CID 62457342
1-[5-[(2,5-dichlorophenoxy)methyl]-1,2-oxazol-3-yl]-N-methylmethanamine
CID 55077884
N-[[5-[(3-propan-2-ylphenoxy)methyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine
CID 62452592
N-[[5-(4,4,4-trifluorobutoxymethyl)-1,2-oxazol-3-yl]methyl]cyclopropanamine
CID 82792305
N-[[5-[2-(3-methoxypropoxy)ethoxymethyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine
CID 103180982
N-[4-[3-[(cyclopropylamino)methyl]-1,2-oxazol-5-yl]butyl]cyclopropanamine
CID 66322123
N-[[5-[(2-bromophenyl)methoxymethyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine
CID 82826186

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine (CID 62449798) is N-[[5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine is Clc1cc(Cl)c(OCc2cc(CNC3CC3)no2)cc1Cl.
What is the InChIKey of N-[[5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine?
The InChIKey is TUYADUDGUXURDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl3N2O2/c15-11-4-13(17)14(5-12(11)16)20-7-10-3-9(19-21-10)6-18-8-1-2-8/h3-5,8,18H,1-2,6-7H2.
What are the key properties of N-[[5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine?
N-[[5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine has a molecular weight of 347.63 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2,4,5-trichlorophenoxy)methyl]-1,2-oxazol-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 62449798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).