5-chloro-2-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazol-6-amine

C14H9Cl3N2O — CID 115539598

IUPAC5-chloro-2-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazol-6-amine
SMILESNc1cc2oc(Cc3ccc(Cl)c(Cl)c3)nc2cc1Cl
InChIInChI=1S/C14H9Cl3N2O/c15-8-2-1-7(3-9(8)16)4-14-19-12-5-10(17)11(18)6-13(12)20-14/h1-3,5-6H,4,18H2
InChIKeyYLVMIMSAIFXUSH-UHFFFAOYSA-N
MW327.60 g/mol
LogP4.96
Rot. Bonds2

About 5-chloro-2-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazol-6-amine

5-chloro-2-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazol-6-amine (PubChem CID 115539598) has the molecular formula C14H9Cl3N2O and a molecular weight of 327.60 g/mol. Its IUPAC name is 5-chloro-2-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name5-chloro-2-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazol-6-amine
PubChem CID115539598
Molecular FormulaC14H9Cl3N2O
Molecular Weight327.60 g/mol
Exact Mass325.98
IUPAC Name5-chloro-2-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazol-6-amine
SMILESNc1cc2oc(Cc3ccc(Cl)c(Cl)c3)nc2cc1Cl
InChIInChI=1S/C14H9Cl3N2O/c15-8-2-1-7(3-9(8)16)4-14-19-12-5-10(17)11(18)6-13(12)20-14/h1-3,5-6H,4,18H2
InChIKeyYLVMIMSAIFXUSH-UHFFFAOYSA-N
XLogP4.96
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.60
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[(3-chlorophenyl)methyl]-1,3-benzoxazol-6-amine
CID 115539645
(6-amino-5-chloro-1,3-benzoxazol-2-yl)methanol
CID 91636106
5-chloro-2-[2-(4-methylphenyl)ethyl]-1,3-benzoxazol-6-amine
CID 115539870
5-chloro-2-(2,2-dimethylpropyl)-1,3-benzoxazol-6-amine
CID 115539596
4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]aniline
CID 81434208
5-chloro-2-(2-pyrrolidin-1-ylethyl)-1,3-benzoxazol-6-amine
CID 115539881
5-chloro-2-[2-(oxolan-2-yl)ethyl]-1,3-benzoxazol-6-amine
CID 113331588
6-[(3,4-dichlorophenyl)methyl]-1,3,5-triazine-2,4-diamine
CID 67332285
5-chloro-2-propan-2-yl-1,3-benzoxazol-6-amine
CID 115539699
3-(5,6-dichloro-1,3-benzoxazol-2-yl)propan-1-amine
CID 82232079
2-(naphthalen-2-ylmethyl)-1,3-benzoxazol-6-amine
CID 28932107
3-chloro-5-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazole
CID 112571960

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 5-chloro-2-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazol-6-amine (CID 115539598) is 5-chloro-2-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 5-chloro-2-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 5-chloro-2-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazol-6-amine is Nc1cc2oc(Cc3ccc(Cl)c(Cl)c3)nc2cc1Cl.
What is the InChIKey of 5-chloro-2-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazol-6-amine?
The InChIKey is YLVMIMSAIFXUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3N2O/c15-8-2-1-7(3-9(8)16)4-14-19-12-5-10(17)11(18)6-13(12)20-14/h1-3,5-6H,4,18H2.
What are the key properties of 5-chloro-2-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazol-6-amine?
5-chloro-2-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazol-6-amine has a molecular weight of 327.60 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3,4-dichlorophenyl)methyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 115539598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).