N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine

C13H13Cl3N2O — CID 102673162

IUPACN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine
SMILESCc1nc(CNCc2c(Cl)ccc(Cl)c2Cl)oc1C
InChIInChI=1S/C13H13Cl3N2O/c1-7-8(2)19-12(18-7)6-17-5-9-10(14)3-4-11(15)13(9)16/h3-4,17H,5-6H2,1-2H3
InChIKeyFZGHORLYRQLCHA-UHFFFAOYSA-N
MW319.62 g/mol
LogP4.54
Rot. Bonds4

About N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine (PubChem CID 102673162) has the molecular formula C13H13Cl3N2O and a molecular weight of 319.62 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine
PubChem CID102673162
Molecular FormulaC13H13Cl3N2O
Molecular Weight319.62 g/mol
Exact Mass318.01
IUPAC NameN-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine
SMILESCc1nc(CNCc2c(Cl)ccc(Cl)c2Cl)oc1C
InChIInChI=1S/C13H13Cl3N2O/c1-7-8(2)19-12(18-7)6-17-5-9-10(14)3-4-11(15)13(9)16/h3-4,17H,5-6H2,1-2H3
InChIKeyFZGHORLYRQLCHA-UHFFFAOYSA-N
XLogP4.54
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.62
LogP ≤ 54.54
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

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-thiophen-2-ylmethanamine
CID 60972826
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(6-methyl-2-pyridinyl)methanamine
CID 62308041
5-bromo-2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]aniline
CID 55132827
4-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-fluoroaniline
CID 54955535
1-(4,5-dibromofuran-2-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 106370288
5-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]furan-2-sulfonamide
CID 106370676
1-(5-tert-butylthiophen-2-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 102673082
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]acetonitrile
CID 106372653
2-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]thiophen-3-amine
CID 106370731
4-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]-2,6-dimethylphenol
CID 106370332
5-bromo-2-chloro-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide
CID 113226313
1-(2-chlorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 54964828

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine?
The IUPAC name of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine (CID 102673162) is N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine.
What is the SMILES notation for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine?
The canonical SMILES for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine is Cc1nc(CNCc2c(Cl)ccc(Cl)c2Cl)oc1C.
What is the InChIKey of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine?
The InChIKey is FZGHORLYRQLCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3N2O/c1-7-8(2)19-12(18-7)6-17-5-9-10(14)3-4-11(15)13(9)16/h3-4,17H,5-6H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine?
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine has a molecular weight of 319.62 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine is sourced from PubChem (CID 102673162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).